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

C19H16ClN5 — CID 112930011

IUPAC4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(C#N)cc2)nc(Nc2cc(Cl)ccc2C)n1
InChIInChI=1S/C19H16ClN5/c1-12-3-6-15(20)10-17(12)24-19-22-13(2)9-18(25-19)23-16-7-4-14(11-21)5-8-16/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyNABCCMFGBDBRLH-UHFFFAOYSA-N
MW349.83 g/mol
LogP5.11
Rot. Bonds4

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

4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112930011) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112930011
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(C#N)cc2)nc(Nc2cc(Cl)ccc2C)n1
InChIInChI=1S/C19H16ClN5/c1-12-3-6-15(20)10-17(12)24-19-22-13(2)9-18(25-19)23-16-7-4-14(11-21)5-8-16/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyNABCCMFGBDBRLH-UHFFFAOYSA-N
XLogP5.11
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.83
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(5-chloro-2-methylphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927340
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966314
4-N-(5-chloro-2-methylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926921
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
4-[[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932246
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
2-N-(5-chloro-2-methylphenyl)-4-N-cyclopropyl-6-methylpyrimidine-2,4-diamine
CID 112907473
N-[3-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112929995
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930861

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112930011) is 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2ccc(C#N)cc2)nc(Nc2cc(Cl)ccc2C)n1.
What is the InChIKey of 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is NABCCMFGBDBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-12-3-6-15(20)10-17(12)24-19-22-13(2)9-18(25-19)23-16-7-4-14(11-21)5-8-16/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 349.83 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112930011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).