(6S)-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-4,5-dihydro-1H-pyrimidin-2-amine

Details

• Internal ID: a59ecb54-55a1-451a-a04a-03c863fdd5a0
• Taxonomy: Organoheterocyclic compounds > Diazinanes
• IUPAC Name: (6S)-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-4,5-dihydro-1H-pyrimidin-2-amine
• SMILES (Canonical): CC(=CC=CC1(CCN=C(N1)N)C)C
• SMILES (Isomeric): CC(=C/C=C/[C@@]1(CCN=C(N1)N)C)C
• InChI: InChI=1S/C11H19N3/c1-9(2)5-4-6-11(3)7-8-13-10(12)14-11/h4-6H,7-8H2,1-3H3,(H3,12,13,14)/b6-4+/t11-/m1/s1
• InChI Key: HESWCJDXWDNXCR-DUMNWFOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉N₃
• Molecular Weight: 193.29 g/mol
• Exact Mass: 193.157897619 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.90%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.07%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.78%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.05%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	84.07%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.57%	83.82%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.91%	88.56%
CHEMBL1870	P28702	Retinoid X receptor beta	82.20%	95.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.53%	90.24%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 162902424
• LOTUS: LTS0146022
• wikiData: Q105027019