2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine

C13H12ClFN2 — CID 116899332

IUPAC2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
SMILESCc1cc(-c2ccnc(CCCl)n2)ccc1F
InChIInChI=1S/C13H12ClFN2/c1-9-8-10(2-3-11(9)15)12-5-7-16-13(17-12)4-6-14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyGRMDMXKIHYKEDZ-UHFFFAOYSA-N
MW250.70 g/mol
LogP3.37
Rot. Bonds3

About 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine

2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine (PubChem CID 116899332) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
PubChem CID116899332
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
SMILESCc1cc(-c2ccnc(CCCl)n2)ccc1F
InChIInChI=1S/C13H12ClFN2/c1-9-8-10(2-3-11(9)15)12-5-7-16-13(17-12)4-6-14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyGRMDMXKIHYKEDZ-UHFFFAOYSA-N
XLogP3.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine 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-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine?
The IUPAC name of 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine (CID 116899332) is 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine.
What is the SMILES notation for 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine?
The canonical SMILES for 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine is Cc1cc(-c2ccnc(CCCl)n2)ccc1F.
What is the InChIKey of 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine?
The InChIKey is GRMDMXKIHYKEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-9-8-10(2-3-11(9)15)12-5-7-16-13(17-12)4-6-14/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine?
2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine has a molecular weight of 250.70 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine is sourced from PubChem (CID 116899332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).