2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile

C19H16ClN5O — CID 112930367

IUPAC2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(Cl)cc1Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H16ClN5O/c1-12-9-18(23-15-6-4-3-5-13(15)11-21)25-19(22-12)24-16-10-14(20)7-8-17(16)26-2/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyXOUPMPLHGJRKNN-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.81
Rot. Bonds5

About 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile

2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112930367) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112930367
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(Cl)cc1Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H16ClN5O/c1-12-9-18(23-15-6-4-3-5-13(15)11-21)25-19(22-12)24-16-10-14(20)7-8-17(16)26-2/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyXOUPMPLHGJRKNN-UHFFFAOYSA-N
XLogP4.81
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539
2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932214
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929597
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928420
2-N-(4-chloro-2-methylphenyl)-4-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930048
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930365
4-N-benzyl-2-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915556
4-N-(5-chloro-2-methoxyphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918369

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112930367) is 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is COc1ccc(Cl)cc1Nc1nc(C)cc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is XOUPMPLHGJRKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-12-9-18(23-15-6-4-3-5-13(15)11-21)25-19(22-12)24-16-10-14(20)7-8-17(16)26-2/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 365.82 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112930367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).