2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid

C12H9ClN2O2 — CID 117000602

IUPAC2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C12H9ClN2O2/c13-9-3-1-8(2-4-9)11-5-10(6-12(16)17)14-7-15-11/h1-5,7H,6H2,(H,16,17)
InChIKeyZDQMANJOUNUEIG-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.42
Rot. Bonds3

About 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid

2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid (PubChem CID 117000602) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid
PubChem CID117000602
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C12H9ClN2O2/c13-9-3-1-8(2-4-9)11-5-10(6-12(16)17)14-7-15-11/h1-5,7H,6H2,(H,16,17)
InChIKeyZDQMANJOUNUEIG-UHFFFAOYSA-N
XLogP2.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(4-chlorophenyl)pyrimidin-4-yl]ethanamine
CID 83850617
4-chloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262337
3,5-dichloro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261935
2,5-dichloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262271
2,5-dichloro-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262163
2-[5-chloro-2-(3,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133088475
1-(3-chlorophenyl)-3-[(6-phenylpyrimidin-4-yl)methyl]urea
CID 122262101
2-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]acetic acid
CID 116820314
2-[4-chloro-2-(4-chlorophenyl)pyrimidin-5-yl]acetic acid
CID 117225382
2-(5-chloro-4-fluoro-2-pyridinyl)acetic acid
CID 130775275
2-[1-(4-chlorophenyl)imidazol-4-yl]acetic acid
CID 82476530
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylpropanamide
CID 122262814

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid (CID 117000602) is 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid is O=C(O)Cc1cc(-c2ccc(Cl)cc2)ncn1.
What is the InChIKey of 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid?
The InChIKey is ZDQMANJOUNUEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-9-3-1-8(2-4-9)11-5-10(6-12(16)17)14-7-15-11/h1-5,7H,6H2,(H,16,17).
What are the key properties of 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid?
2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid has a molecular weight of 248.67 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 117000602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).