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

C14H13N3 — CID 116900943

IUPAC2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
SMILESCCc1ccc(-c2ccnc(CC#N)n2)cc1
InChIInChI=1S/C14H13N3/c1-2-11-3-5-12(6-4-11)13-8-10-16-14(17-13)7-9-15/h3-6,8,10H,2,7H2,1H3
InChIKeyIMLSJZXVOCIMGI-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.77
Rot. Bonds3

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

2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile (PubChem CID 116900943) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
PubChem CID116900943
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
SMILESCCc1ccc(-c2ccnc(CC#N)n2)cc1
InChIInChI=1S/C14H13N3/c1-2-11-3-5-12(6-4-11)13-8-10-16-14(17-13)7-9-15/h3-6,8,10H,2,7H2,1H3
InChIKeyIMLSJZXVOCIMGI-UHFFFAOYSA-N
XLogP2.77
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-ethylphenyl)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

Related Compounds

2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
4-(4-ethylphenyl)pyrimidine-2-carbonitrile
CID 116900792
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900946
2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
CID 116899324
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 24703190
4-(4-ethylphenyl)-2-(trifluoromethyl)pyrimidine
CID 116903666
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
4-(4-ethylphenyl)pyrimidine-2-carboxamide
CID 116903987
3-[4-(4-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901086
3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile
CID 116901088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile (CID 116900943) is 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile is CCc1ccc(-c2ccnc(CC#N)n2)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is IMLSJZXVOCIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-2-11-3-5-12(6-4-11)13-8-10-16-14(17-13)7-9-15/h3-6,8,10H,2,7H2,1H3.
What are the key properties of 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile?
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 116900943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).