4-Methylpyrimidine

Details

• Internal ID: 5dc8bf29-9de3-4e9c-8084-e9147f51eb99
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives
• IUPAC Name: 4-methylpyrimidine
• InChI: InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
• InChI Key: LVILGAOSPDLNRM-UHFFFAOYSA-N
• Popularity: 95 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆N₂
• Molecular Weight: 94.11 g/mol
• Exact Mass: 94.053098200 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 3438-46-8
• Pyrimidine, 4-methyl-
• 4-methyl-pyrimidine
• MFCD00006115
• 3D1R4OMX4N
• EINECS 222-344-2
• 4-Methylpyrimidine, 97%
• UNII-3D1R4OMX4N
• SCHEMBL12441
• SCHEMBL127453
• SCHEMBL205815
• SCHEMBL352893
• SCHEMBL413067
• orb3023390
• SCHEMBL2906033
• SCHEMBL9903148
• DTXSID5063027
• SCHEMBL11016162
• SCHEMBL29597429
• CS-M0723
• BBL101590
• STL555386
• AKOS005146203
• FM08917
• PB17038
• BP-20350
• SY009308
• DB-003971
• A6058
• M0356
• NS00014403
• EN300-73342
• 438M468
• F045243
• Q63409545
• F0001-1003
• InChI=1/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.7163	71.63%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.6639	66.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9751	97.51%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9004	90.04%
P-glycoprotein inhibitior	-	0.9896	98.96%
P-glycoprotein substrate	-	0.9648	96.48%
CYP3A4 substrate	-	0.7552	75.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.9606	96.06%
CYP2C19 inhibition	-	0.9615	96.15%
CYP2D6 inhibition	-	0.9689	96.89%
CYP1A2 inhibition	-	0.5179	51.79%
CYP2C8 inhibition	-	0.8023	80.23%
CYP inhibitory promiscuity	-	0.9129	91.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5957	59.57%
Eye corrosion	+	0.6362	63.62%
Eye irritation	+	0.9926	99.26%
Skin irritation	+	0.8829	88.29%
Skin corrosion	+	0.8466	84.66%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7153	71.53%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.7968	79.68%
skin sensitisation	+	0.5732	57.32%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5831	58.31%
Acute Oral Toxicity (c)	III	0.7969	79.69%
Estrogen receptor binding	-	0.9601	96.01%
Androgen receptor binding	-	0.9084	90.84%
Thyroid receptor binding	-	0.8306	83.06%
Glucocorticoid receptor binding	-	0.8798	87.98%
Aromatase binding	-	0.8861	88.61%
PPAR gamma	-	0.9482	94.82%
Honey bee toxicity	-	0.9842	98.42%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.9151	91.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.61%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	86.55%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.14%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.74%	90.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.89%	97.36%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.76%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.29%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.67%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 18922
• LOTUS: LTS0229485
• wikiData: Q63409545