3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

C19H16ClN5O — CID 112930338

IUPAC3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Cl)cc1Nc1cc(C)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H16ClN5O/c1-12-8-18(24-16-10-14(20)6-7-17(16)26-2)25-19(22-12)23-15-5-3-4-13(9-15)11-21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyUUCWVMSVLLNNKV-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.81
Rot. Bonds5

About 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112930338) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112930338
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Cl)cc1Nc1cc(C)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C19H16ClN5O/c1-12-8-18(24-16-10-14(20)6-7-17(16)26-2)25-19(22-12)23-15-5-3-4-13(9-15)11-21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyUUCWVMSVLLNNKV-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

3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930367
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928420
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930987
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929597
methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
N-[4-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112930326
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112930338) is 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is COc1ccc(Cl)cc1Nc1cc(C)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UUCWVMSVLLNNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-12-8-18(24-16-10-14(20)6-7-17(16)26-2)25-19(22-12)23-15-5-3-4-13(9-15)11-21/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-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 3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112930338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).