5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine

C15H17ClN2 — CID 114205393

IUPAC5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine
SMILESCCc1nc(CCc2ccccc2)ncc1CCl
InChIInChI=1S/C15H17ClN2/c1-2-14-13(10-16)11-17-15(18-14)9-8-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyXWSPEKHQQNWVQT-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.56
Rot. Bonds5

About 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine

5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine (PubChem CID 114205393) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine
PubChem CID114205393
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine
SMILESCCc1nc(CCc2ccccc2)ncc1CCl
InChIInChI=1S/C15H17ClN2/c1-2-14-13(10-16)11-17-15(18-14)9-8-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyXWSPEKHQQNWVQT-UHFFFAOYSA-N
XLogP3.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)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 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine (CID 114205393) is 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine is CCc1nc(CCc2ccccc2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine?
The InChIKey is XWSPEKHQQNWVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-2-14-13(10-16)11-17-15(18-14)9-8-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine?
5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine has a molecular weight of 260.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-ethyl-2-(2-phenylethyl)pyrimidine is sourced from PubChem (CID 114205393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).