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

C19H17N5O — CID 112930539

IUPAC2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H17N5O/c1-13-11-18(22-15-8-4-3-7-14(15)12-20)24-19(21-13)23-16-9-5-6-10-17(16)25-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyVEZIBNGWWWOVNV-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.15
Rot. Bonds5

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

2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112930539) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112930539
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H17N5O/c1-13-11-18(22-15-8-4-3-7-14(15)12-20)24-19(21-13)23-16-9-5-6-10-17(16)25-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyVEZIBNGWWWOVNV-UHFFFAOYSA-N
XLogP4.15
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-methoxyanilino)-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-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930367
4-N-(2-bromophenyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930517
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391
N-(2-cyanophenyl)-2-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337446
2-(2-cyanoanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337478
2-[[4-(2-methoxyethylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112911497
2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932214
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
4-N-(2-methoxyphenyl)-6-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112930468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112930539) is 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is COc1ccccc1Nc1nc(C)cc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is VEZIBNGWWWOVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-11-18(22-15-8-4-3-7-14(15)12-20)24-19(21-13)23-16-9-5-6-10-17(16)25-2/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112930539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).