2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile

C18H13Cl2N5 — CID 112932214

IUPAC2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C18H13Cl2N5/c1-11-8-17(23-15-5-3-2-4-12(15)10-21)25-18(22-11)24-16-9-13(19)6-7-14(16)20/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyATNBADUZEQYALI-UHFFFAOYSA-N
MW370.24 g/mol
LogP5.45
Rot. Bonds4

About 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile

2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112932214) has the molecular formula C18H13Cl2N5 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112932214
Molecular FormulaC18H13Cl2N5
Molecular Weight370.24 g/mol
Exact Mass369.05
IUPAC Name2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C18H13Cl2N5/c1-11-8-17(23-15-5-3-2-4-12(15)10-21)25-18(22-11)24-16-9-13(19)6-7-14(16)20/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyATNBADUZEQYALI-UHFFFAOYSA-N
XLogP5.45
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.24
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539
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
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739
2-N-(2,5-dichlorophenyl)-6-methyl-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112932059
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929597
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929147

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112932214) is 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2ccccc2C#N)nc(Nc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ATNBADUZEQYALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5/c1-11-8-17(23-15-5-3-2-4-12(15)10-21)25-18(22-11)24-16-9-13(19)6-7-14(16)20/h2-9H,1H3,(H2,22,23,24,25).
What are the key properties of 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 370.24 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112932214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).