3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile

C13H12N4 — CID 55110281

IUPAC3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cncnc2)c1
InChIInChI=1S/C13H12N4/c14-5-11-2-1-3-12(4-11)6-15-7-13-8-16-10-17-9-13/h1-4,8-10,15H,6-7H2
InChIKeyUNRCCLVLYNRBKZ-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.64
Rot. Bonds4

About 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile

3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile (PubChem CID 55110281) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
PubChem CID55110281
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cncnc2)c1
InChIInChI=1S/C13H12N4/c14-5-11-2-1-3-12(4-11)6-15-7-13-8-16-10-17-9-13/h1-4,8-10,15H,6-7H2
InChIKeyUNRCCLVLYNRBKZ-UHFFFAOYSA-N
XLogP1.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240146
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile
CID 107899724
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
CID 66408745
3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
CID 60960478
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328

Frequently Asked Questions

What is the IUPAC name of 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile (CID 55110281) is 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile is N#Cc1cccc(CNCc2cncnc2)c1.
What is the InChIKey of 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile?
The InChIKey is UNRCCLVLYNRBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-5-11-2-1-3-12(4-11)6-15-7-13-8-16-10-17-9-13/h1-4,8-10,15H,6-7H2.
What are the key properties of 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile?
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 55110281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).