2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine

C14H15ClN2 — CID 116899324

IUPAC2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
SMILESCCc1ccc(-c2ccnc(CCCl)n2)cc1
InChIInChI=1S/C14H15ClN2/c1-2-11-3-5-12(6-4-11)13-8-10-16-14(17-13)7-9-15/h3-6,8,10H,2,7,9H2,1H3
InChIKeyJLNMFPBXDFEFNN-UHFFFAOYSA-N
MW246.74 g/mol
LogP3.49
Rot. Bonds4

About 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine

2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine (PubChem CID 116899324) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
PubChem CID116899324
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
SMILESCCc1ccc(-c2ccnc(CCCl)n2)cc1
InChIInChI=1S/C14H15ClN2/c1-2-11-3-5-12(6-4-11)13-8-10-16-14(17-13)7-9-15/h3-6,8,10H,2,7,9H2,1H3
InChIKeyJLNMFPBXDFEFNN-UHFFFAOYSA-N
XLogP3.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-4-phenylpyrimidine
CID 116899322
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900943
2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
CID 116899332
4-(4-ethylphenyl)pyrimidine-2-carbonitrile
CID 116900792
6-[2-(2-chloroethyl)pyrimidin-4-yl]-1H-benzimidazole
CID 116899357
4-(4-ethylphenyl)-2-(trifluoromethyl)pyrimidine
CID 116903666
2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine
CID 116899345
4-(4-ethylphenyl)pyrimidine-2-carboxamide
CID 116903987
4-phenyl-2-(2-phenylethyl)pyrimidine
CID 150687160
4-(2-ethylpyrimidin-4-yl)benzaldehyde
CID 105465944
2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 116899336
2-[4-(4-bromophenyl)pyrimidin-2-yl]ethanol
CID 116899542

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine?
The IUPAC name of 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine (CID 116899324) is 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine.
What is the SMILES notation for 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine?
The canonical SMILES for 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine is CCc1ccc(-c2ccnc(CCCl)n2)cc1.
What is the InChIKey of 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine?
The InChIKey is JLNMFPBXDFEFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-2-11-3-5-12(6-4-11)13-8-10-16-14(17-13)7-9-15/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine?
2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine has a molecular weight of 246.74 g/mol, XLogP of 3.49, 4 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-ethylphenyl)pyrimidine is sourced from PubChem (CID 116899324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).