2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile

C18H14ClN5 — CID 112929783

IUPAC2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClN5/c1-12-9-17(23-16-8-3-2-5-13(16)11-20)24-18(21-12)22-15-7-4-6-14(19)10-15/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyGOFIWHKMDXQXFS-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.80
Rot. Bonds4

About 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile

2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112929783) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112929783
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClN5/c1-12-9-17(23-16-8-3-2-5-13(16)11-20)24-18(21-12)22-15-7-4-6-14(19)10-15/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyGOFIWHKMDXQXFS-UHFFFAOYSA-N
XLogP4.80
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-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

2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932214
4-N-(2-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929774
2-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112965987
2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930367
2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931390
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391
N-[4-[[4-(2-cyanoanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112931566
2-N-(3-chlorophenyl)-6-methyl-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112929778
2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929147
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112929783) is 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2ccccc2C#N)nc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is GOFIWHKMDXQXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c1-12-9-17(23-16-8-3-2-5-13(16)11-20)24-18(21-12)22-15-7-4-6-14(19)10-15/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 335.80 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112929783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).