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

C14H14N4 — CID 47272282

IUPAC4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile
SMILESCc1nccc(CNCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H14N4/c1-11-17-7-6-14(18-11)10-16-9-13-4-2-12(8-15)3-5-13/h2-7,16H,9-10H2,1H3
InChIKeyFLUBYJSYPOVZRZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.95
Rot. Bonds4

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

4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile (PubChem CID 47272282) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile
PubChem CID47272282
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile
SMILESCc1nccc(CNCc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H14N4/c1-11-17-7-6-14(18-11)10-16-9-13-4-2-12(8-15)3-5-13/h2-7,16H,9-10H2,1H3
InChIKeyFLUBYJSYPOVZRZ-UHFFFAOYSA-N
XLogP1.95
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methyl-3-pyridinyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 62997232
N,N-diethyl-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]aniline
CID 60960957
1-(3,4-difluorophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 54893579
3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 62894370
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
1-(3-chloro-4-methylphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 106816664
4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile
CID 61170634
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
2-ethoxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]phenol
CID 60960431
4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 113252142
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[(thiadiazol-4-ylmethylamino)methyl]benzonitrile
CID 60917958

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile (CID 47272282) is 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile is Cc1nccc(CNCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile?
The InChIKey is FLUBYJSYPOVZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-11-17-7-6-14(18-11)10-16-9-13-4-2-12(8-15)3-5-13/h2-7,16H,9-10H2,1H3.
What are the key properties of 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile?
4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 47272282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).