3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile

C13H12N4O — CID 137015999

IUPAC3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H12N4O/c1-17(12-6-13(18)16-9-15-12)8-11-4-2-3-10(5-11)7-14/h2-6,9H,8H2,1H3,(H,15,16,18)
InChIKeyIYWJPZXRVJXGPW-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.28
Rot. Bonds3

About 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile

3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 137015999) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID137015999
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H12N4O/c1-17(12-6-13(18)16-9-15-12)8-11-4-2-3-10(5-11)7-14/h2-6,9H,8H2,1H3,(H,15,16,18)
InChIKeyIYWJPZXRVJXGPW-UHFFFAOYSA-N
XLogP1.28
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl-(4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 62968974
3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 55141171
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137314002
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
CID 83119462
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 80918950
3-[[methyl-[6-(methylamino)pyrazin-2-yl]amino]methyl]benzonitrile
CID 80823593
3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
CID 64983150
3-[[(2-amino-6-methoxypyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 103824452
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile (CID 137015999) is 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1cc(=O)[nH]cn1.
What is the InChIKey of 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is IYWJPZXRVJXGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-17(12-6-13(18)16-9-15-12)8-11-4-2-3-10(5-11)7-14/h2-6,9H,8H2,1H3,(H,15,16,18).
What are the key properties of 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile?
3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 137015999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).