2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile

C13H11ClN4 — CID 114002705

IUPAC2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCc1cc(Nc2cccc(C)c2C#N)nc(Cl)n1
InChIInChI=1S/C13H11ClN4/c1-8-4-3-5-11(10(8)7-15)17-12-6-9(2)16-13(14)18-12/h3-6H,1-2H3,(H,16,17,18)
InChIKeyZJUPJWUFQAJFNM-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.36
Rot. Bonds2

About 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile

2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile (PubChem CID 114002705) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
PubChem CID114002705
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCc1cc(Nc2cccc(C)c2C#N)nc(Cl)n1
InChIInChI=1S/C13H11ClN4/c1-8-4-3-5-11(10(8)7-15)17-12-6-9(2)16-13(14)18-12/h3-6H,1-2H3,(H,16,17,18)
InChIKeyZJUPJWUFQAJFNM-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

2-(2-cyano-3-methylanilino)-6-methylpyridine-4-carbonitrile
CID 107805463
2-[(2-hydrazinyl-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107802085
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146
2-(2-cyano-3-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 107805421
4-(2-cyano-3-methylanilino)-2,6-dimethylpyridine-3-carbonitrile
CID 107805419
3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107809621
N-(2-bromo-3-chlorophenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 103481040
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-6-methylbenzonitrile
CID 107800154
4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107800105
2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 114002700
2-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]-6-methylbenzonitrile
CID 107802103
3-chloro-6-(2-cyano-3-methylanilino)pyridine-2-carboxylic acid
CID 107799280

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
The IUPAC name of 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile (CID 114002705) is 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile is Cc1cc(Nc2cccc(C)c2C#N)nc(Cl)n1.
What is the InChIKey of 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
The InChIKey is ZJUPJWUFQAJFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-4-3-5-11(10(8)7-15)17-12-6-9(2)16-13(14)18-12/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile?
2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile 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 2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile is sourced from PubChem (CID 114002705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).