3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile

C14H14N4 — CID 107106754

IUPAC3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
SMILESCc1nccc(CNc2c(C)cccc2C#N)n1
InChIInChI=1S/C14H14N4/c1-10-4-3-5-12(8-15)14(10)17-9-13-6-7-16-11(2)18-13/h3-7,17H,9H2,1-2H3
InChIKeyYSPNNWSEFGBTDF-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.58
Rot. Bonds3

About 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile

3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile (PubChem CID 107106754) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
PubChem CID107106754
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
SMILESCc1nccc(CNc2c(C)cccc2C#N)n1
InChIInChI=1S/C14H14N4/c1-10-4-3-5-12(8-15)14(10)17-9-13-6-7-16-11(2)18-13/h3-7,17H,9H2,1-2H3
InChIKeyYSPNNWSEFGBTDF-UHFFFAOYSA-N
XLogP2.58
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 115550367
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107927329
3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile
CID 107106650
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
N-[(2-methylpyrimidin-4-yl)methyl]quinolin-4-amine
CID 61341548
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508
N-[(2-methylpyrimidin-4-yl)methyl]quinolin-8-amine
CID 62749451
3-methyl-2-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 107111101
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile (CID 107106754) is 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile is Cc1nccc(CNc2c(C)cccc2C#N)n1.
What is the InChIKey of 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile?
The InChIKey is YSPNNWSEFGBTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-10-4-3-5-12(8-15)14(10)17-9-13-6-7-16-11(2)18-13/h3-7,17H,9H2,1-2H3.
What are the key properties of 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile?
3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 107106754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).