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

C13H13N5 — CID 112751288

IUPAC2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccnc(N)n1)c1ccccc1C#N
InChIInChI=1S/C13H13N5/c1-18(9-11-6-7-16-13(15)17-11)12-5-3-2-4-10(12)8-14/h2-7H,9H2,1H3,(H2,15,16,17)
InChIKeyNUEMFVDQPUGQBX-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.57
Rot. Bonds3

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

2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile (PubChem CID 112751288) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile
PubChem CID112751288
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccnc(N)n1)c1ccccc1C#N
InChIInChI=1S/C13H13N5/c1-18(9-11-6-7-16-13(15)17-11)12-5-3-2-4-10(12)8-14/h2-7H,9H2,1H3,(H2,15,16,17)
InChIKeyNUEMFVDQPUGQBX-UHFFFAOYSA-N
XLogP1.57
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile (CID 112751288) is 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile is CN(Cc1ccnc(N)n1)c1ccccc1C#N.
What is the InChIKey of 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile?
The InChIKey is NUEMFVDQPUGQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-18(9-11-6-7-16-13(15)17-11)12-5-3-2-4-10(12)8-14/h2-7H,9H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile?
2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile has a molecular weight of 239.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminopyrimidin-4-yl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 112751288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).