2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile

C13H12N4 — CID 114002990

IUPAC2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
SMILESCc1cccc(NCc2cncnc2)c1C#N
InChIInChI=1S/C13H12N4/c1-10-3-2-4-13(12(10)5-14)17-8-11-6-15-9-16-7-11/h2-4,6-7,9,17H,8H2,1H3
InChIKeyWHZVYTLXKJJDOW-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.27
Rot. Bonds3

About 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile

2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile (PubChem CID 114002990) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
PubChem CID114002990
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile
SMILESCc1cccc(NCc2cncnc2)c1C#N
InChIInChI=1S/C13H12N4/c1-10-3-2-4-13(12(10)5-14)17-8-11-6-15-9-16-7-11/h2-4,6-7,9,17H,8H2,1H3
InChIKeyWHZVYTLXKJJDOW-UHFFFAOYSA-N
XLogP2.27
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[(1-ethylpyrrol-3-yl)methylamino]-6-methylbenzonitrile
CID 107803182
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
3-chloro-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760794
2-[(3-cyclopropylimidazol-4-yl)methylamino]-6-methylbenzonitrile
CID 107803669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile?
The IUPAC name of 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile (CID 114002990) is 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile?
The canonical SMILES for 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile is Cc1cccc(NCc2cncnc2)c1C#N.
What is the InChIKey of 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile?
The InChIKey is WHZVYTLXKJJDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-10-3-2-4-13(12(10)5-14)17-8-11-6-15-9-16-7-11/h2-4,6-7,9,17H,8H2,1H3.
What are the key properties of 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile?
2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pyrimidin-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 114002990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).