2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid

C12H9FN2O2 — CID 62756628

IUPAC2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2cccc(F)c2)nc1
InChIInChI=1S/C12H9FN2O2/c13-10-3-1-2-8(4-10)5-11-14-6-9(7-15-11)12(16)17/h1-4,6-7H,5H2,(H,16,17)
InChIKeyAJXMXBRJIWVDNR-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.90
Rot. Bonds3

About 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid

2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 62756628) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid
PubChem CID62756628
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2cccc(F)c2)nc1
InChIInChI=1S/C12H9FN2O2/c13-10-3-1-2-8(4-10)5-11-14-6-9(7-15-11)12(16)17/h1-4,6-7H,5H2,(H,16,17)
InChIKeyAJXMXBRJIWVDNR-UHFFFAOYSA-N
XLogP1.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenylpyrimidine-5-carbaldehyde
CID 820135
2-(4-Chlorophenyl)-5-pyrimidinecarboxylic acid
CID 6490695
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid
CID 118674778
2-Phenylpyrimidine-5-carboxylic acid
CID 747389
2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 3792107
5-Pyrimidinecarboxylic acid, 4-(alpha,alpha,alpha-trifluoro-m-toluidino)-
CID 201641
(2-Phenylpyrimidin-5-yl)methanol
CID 21298145
2-Phenyl-4-(phenylsulfanyl)-5-pyrimidinecarboxylic acid
CID 1474598
2-(3-Fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylic acid
CID 162674489
2-Methyl-4-phenylpyrimidine-5-carboxylic acid
CID 2776510

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid (CID 62756628) is 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Cc2cccc(F)c2)nc1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is AJXMXBRJIWVDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-10-3-1-2-8(4-10)5-11-14-6-9(7-15-11)12(16)17/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid?
2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 232.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62756628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).