2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid

C12H9ClN2O2 — CID 158709449

IUPAC2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1ccnc(Cl)n1
InChIInChI=1S/C12H9ClN2O2/c13-12-14-6-5-9(15-12)7-8-3-1-2-4-10(8)11(16)17/h1-6H,7H2,(H,16,17)
InChIKeyIINPYBGYEQOKDV-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.42
Rot. Bonds3

About 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid

2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid (PubChem CID 158709449) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid
PubChem CID158709449
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1ccnc(Cl)n1
InChIInChI=1S/C12H9ClN2O2/c13-12-14-6-5-9(15-12)7-8-3-1-2-4-10(8)11(16)17/h1-6H,7H2,(H,16,17)
InChIKeyIINPYBGYEQOKDV-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-chloro-4-[(2-chloropyrimidin-4-yl)methyl]pyrimidine
CID 167592887
(2-chloropyrimidin-4-yl)methylcarbamic acid
CID 118959185
2-[(5-ethyl-2-pyridinyl)methyl]benzoic acid
CID 79740576
2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
CID 115923726
[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87589525
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
N-(2-chloropyrimidin-4-yl)-2-ethylbenzamide
CID 116798386
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
5-methyl-2-(pyridin-2-ylmethyl)benzoic acid
CID 81111725
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid?
The IUPAC name of 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid (CID 158709449) is 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid is O=C(O)c1ccccc1Cc1ccnc(Cl)n1.
What is the InChIKey of 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid?
The InChIKey is IINPYBGYEQOKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-12-14-6-5-9(15-12)7-8-3-1-2-4-10(8)11(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid?
2-[(2-chloropyrimidin-4-yl)methyl]benzoic 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-[(2-chloropyrimidin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 158709449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).