2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile

C13H11N3 — CID 116900942

IUPAC2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
SMILESCc1ccc(-c2ccnc(CC#N)n2)cc1
InChIInChI=1S/C13H11N3/c1-10-2-4-11(5-3-10)12-7-9-15-13(16-12)6-8-14/h2-5,7,9H,6H2,1H3
InChIKeyVQLOSIZPLPGTFY-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.52
Rot. Bonds2

About 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile

2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile (PubChem CID 116900942) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
PubChem CID116900942
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
SMILESCc1ccc(-c2ccnc(CC#N)n2)cc1
InChIInChI=1S/C13H11N3/c1-10-2-4-11(5-3-10)12-7-9-15-13(16-12)6-8-14/h2-5,7,9H,6H2,1H3
InChIKeyVQLOSIZPLPGTFY-UHFFFAOYSA-N
XLogP2.52
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile 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-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile (CID 116900942) is 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile is Cc1ccc(-c2ccnc(CC#N)n2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is VQLOSIZPLPGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-10-2-4-11(5-3-10)12-7-9-15-13(16-12)6-8-14/h2-5,7,9H,6H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile?
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 116900942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).