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2,4-Diaminopyrimidine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3c3415ff-4e8c-4dae-9f1a-97b4827dd061
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Aminopyrimidines and derivatives
IUPAC Name pyrimidine-2,4-diamine
SMILES (Canonical) C1=CN=C(N=C1N)N
SMILES (Isomeric) C1=CN=C(N=C1N)N
InChI InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
InChI Key YAAWASYJIRZXSZ-UHFFFAOYSA-N
Popularity 752 references in papers

Physical and Chemical Properties

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Molecular Formula C4H6N4
Molecular Weight 110.12 g/mol
Exact Mass 110.059246208 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.36
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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156-81-0
PYRIMIDINE-2,4-DIAMINE
2,4-Pyrimidinediamine
2,6-Diaminopyrimidine
Diaminopyrimidine
Pyrimidine, 2,4-diamino-
Pyrimidine-2,4-diyldiamine
C4H6N4
2,4-diamino-pyrimidine
L5ZY0JJP5J
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2,4-Diaminopyrimidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9800 98.00%
Caco-2 + 0.5440 54.40%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Lysosomes 0.6923 69.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9851 98.51%
OATP1B3 inhibitior + 0.9529 95.29%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.9445 94.45%
P-glycoprotein inhibitior - 0.9907 99.07%
P-glycoprotein substrate - 0.9387 93.87%
CYP3A4 substrate - 0.8085 80.85%
CYP2C9 substrate - 0.7560 75.60%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.9629 96.29%
CYP2C9 inhibition - 0.9833 98.33%
CYP2C19 inhibition - 0.9669 96.69%
CYP2D6 inhibition - 0.9863 98.63%
CYP1A2 inhibition - 0.7299 72.99%
CYP2C8 inhibition - 0.8506 85.06%
CYP inhibitory promiscuity - 0.9762 97.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5747 57.47%
Eye corrosion - 0.9842 98.42%
Eye irritation + 0.9830 98.30%
Skin irritation - 0.5137 51.37%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7602 76.02%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.7177 71.77%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.6048 60.48%
Acute Oral Toxicity (c) III 0.7662 76.62%
Estrogen receptor binding - 0.9464 94.64%
Androgen receptor binding - 0.9057 90.57%
Thyroid receptor binding - 0.7491 74.91%
Glucocorticoid receptor binding - 0.8940 89.40%
Aromatase binding - 0.8550 85.50%
PPAR gamma - 0.8823 88.23%
Honey bee toxicity - 0.9599 95.99%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity - 0.9496 94.96%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.59% 85.30%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.29% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.35% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.37% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cephalotaxus fortunei

Cross-Links

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PubChem 67431
NPASS NPC230087