4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid

C15H13ClN2O3 — CID 172729521

IUPAC4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cccc(Cl)c2C(O)C2CC2)n1
InChIInChI=1S/C15H13ClN2O3/c16-10-3-1-2-9(12(10)13(19)8-4-5-8)11-6-7-17-14(18-11)15(20)21/h1-3,6-8,13,19H,4-5H2,(H,20,21)
InChIKeyHPHKPIDUIQVZDP-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.94
Rot. Bonds4

About 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid

4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid (PubChem CID 172729521) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid
PubChem CID172729521
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cccc(Cl)c2C(O)C2CC2)n1
InChIInChI=1S/C15H13ClN2O3/c16-10-3-1-2-9(12(10)13(19)8-4-5-8)11-6-7-17-14(18-11)15(20)21/h1-3,6-8,13,19H,4-5H2,(H,20,21)
InChIKeyHPHKPIDUIQVZDP-UHFFFAOYSA-N
XLogP2.94
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid (CID 172729521) is 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2cccc(Cl)c2C(O)C2CC2)n1.
What is the InChIKey of 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid?
The InChIKey is HPHKPIDUIQVZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-10-3-1-2-9(12(10)13(19)8-4-5-8)11-6-7-17-14(18-11)15(20)21/h1-3,6-8,13,19H,4-5H2,(H,20,21).
What are the key properties of 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid?
4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid has a molecular weight of 304.73 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-[cyclopropyl(hydroxy)methyl]phenyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 172729521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).