2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid

C12H8ClFN2O2 — CID 63036011

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C12H8ClFN2O2/c13-9-6-8(14)2-1-7(9)5-11-15-4-3-10(16-11)12(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyCPXQEVIIZOJWSW-UHFFFAOYSA-N
MW266.66 g/mol
LogP2.56
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid

2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid (PubChem CID 63036011) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid
PubChem CID63036011
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C12H8ClFN2O2/c13-9-6-8(14)2-1-7(9)5-11-15-4-3-10(16-11)12(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyCPXQEVIIZOJWSW-UHFFFAOYSA-N
XLogP2.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82302552
2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 63038273
2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 55114826
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine
CID 63037745
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919695
5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrimidin-4-amine
CID 66302862
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
4-chloro-2-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethylpyrimidine
CID 63034218
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024
2-(2-bromo-5-fluorophenyl)pyrimidine-4-carboxylic acid
CID 107924229

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid (CID 63036011) is 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is CPXQEVIIZOJWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c13-9-6-8(14)2-1-7(9)5-11-15-4-3-10(16-11)12(17)18/h1-4,6H,5H2,(H,17,18).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid?
2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid has a molecular weight of 266.66 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 63036011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).