4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile

C13H11ClN4 — CID 94672614

IUPAC4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1C
InChIInChI=1S/C13H11ClN4/c1-8-9(2)16-13(18-12(8)14)17-11-5-3-10(7-15)4-6-11/h3-6H,1-2H3,(H,16,17,18)
InChIKeyIXGHKHIAWHJHSM-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.36
Rot. Bonds2

About 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile

4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 94672614) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
PubChem CID94672614
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1C
InChIInChI=1S/C13H11ClN4/c1-8-9(2)16-13(18-12(8)14)17-11-5-3-10(7-15)4-6-11/h3-6H,1-2H3,(H,16,17,18)
InChIKeyIXGHKHIAWHJHSM-UHFFFAOYSA-N
XLogP3.36
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80980058
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
CID 87928146
CID 87928146
4-[[4-(dipropylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112926360
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
4-(3-chloro-2-methylanilino)benzonitrile
CID 29031552
2-(4-cyanoanilino)-N-(3,4-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338130
4-[[6-chloro-5-(2,4,6-trimethylphenyl)sulfanyl-1,2,4-triazin-3-yl]amino]benzonitrile
CID 88955577
4-[[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932246

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile (CID 94672614) is 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile is Cc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1C.
What is the InChIKey of 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is IXGHKHIAWHJHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-9(2)16-13(18-12(8)14)17-11-5-3-10(7-15)4-6-11/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 94672614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).