4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile

C18H16N6 — CID 112919557

IUPAC4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCc2cccnc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16N6/c1-13-9-17(21-12-15-3-2-8-20-11-15)24-18(22-13)23-16-6-4-14(10-19)5-7-16/h2-9,11H,12H2,1H3,(H2,21,22,23,24)
InChIKeyPFUNLIDKHBYCKR-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.41
Rot. Bonds5

About 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112919557) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112919557
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCc2cccnc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16N6/c1-13-9-17(21-12-15-3-2-8-20-11-15)24-18(22-13)23-16-6-4-14(10-19)5-7-16/h2-9,11H,12H2,1H3,(H2,21,22,23,24)
InChIKeyPFUNLIDKHBYCKR-UHFFFAOYSA-N
XLogP3.41
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-2-N-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919456
2-N-(4-chlorophenyl)-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919484
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
2-N-[4-(diethylamino)phenyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919519
4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112860865
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
2-N-tert-butyl-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919442
6-methyl-4-N-(pyridin-3-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112919540
2-N-(2,3-dimethylphenyl)-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919468
4-[[4-phenyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112937400
6-methyl-2-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112919664
N-[4-[[6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112919668

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (CID 112919557) is 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(NCc2cccnc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PFUNLIDKHBYCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-13-9-17(21-12-15-3-2-8-20-11-15)24-18(22-13)23-16-6-4-14(10-19)5-7-16/h2-9,11H,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 316.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112919557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).