2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine

C13H12ClFN2O — CID 116899336

IUPAC2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine
SMILESCOc1ccc(F)cc1-c1ccnc(CCCl)n1
InChIInChI=1S/C13H12ClFN2O/c1-18-12-3-2-9(15)8-10(12)11-5-7-16-13(17-11)4-6-14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyLSXOCSWDMQPUJK-UHFFFAOYSA-N
MW266.70 g/mol
LogP3.07
Rot. Bonds4

About 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine

2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine (PubChem CID 116899336) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine
PubChem CID116899336
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC Name2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine
SMILESCOc1ccc(F)cc1-c1ccnc(CCCl)n1
InChIInChI=1S/C13H12ClFN2O/c1-18-12-3-2-9(15)8-10(12)11-5-7-16-13(17-11)4-6-14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyLSXOCSWDMQPUJK-UHFFFAOYSA-N
XLogP3.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901449
4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 141365926
2-chloro-4-(2-ethoxy-5-fluorophenyl)pyrimidine
CID 24901936
2-[4-(2,5-difluoro-4-methoxyphenyl)pyrimidin-2-yl]ethanamine
CID 116897723
2-chloro-4-(4-fluoro-2-methoxyphenyl)pyrimidine
CID 24901904
6-(5-fluoro-2-methoxyphenyl)pyridin-2-amine
CID 61026023
2-(2,5-dimethoxyphenyl)-4-fluoropyridine
CID 102824456
2-chloro-4-(2,5-dimethoxyphenyl)pyrimidine
CID 24902001
2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
CID 116899332
1-[4-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901561
2-(2-chloroethyl)-4-(4-ethylphenyl)pyrimidine
CID 116899324
4-(5-fluoro-2-methoxyphenyl)-1,3-thiazole
CID 4984858

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine?
The IUPAC name of 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine (CID 116899336) is 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine.
What is the SMILES notation for 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine?
The canonical SMILES for 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine is COc1ccc(F)cc1-c1ccnc(CCCl)n1.
What is the InChIKey of 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine?
The InChIKey is LSXOCSWDMQPUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c1-18-12-3-2-9(15)8-10(12)11-5-7-16-13(17-11)4-6-14/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine?
2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine has a molecular weight of 266.70 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine is sourced from PubChem (CID 116899336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).