2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid

C14H13ClN2O2 — CID 62100298

IUPAC2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(-c2ccccc2Cl)ncc1C(=O)O
InChIInChI=1S/C14H13ClN2O2/c1-8(2)12-10(14(18)19)7-16-13(17-12)9-5-3-4-6-11(9)15/h3-8H,1-2H3,(H,18,19)
InChIKeyCJIZEKSVMXLPJA-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.62
Rot. Bonds3

About 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid

2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 62100298) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID62100298
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(-c2ccccc2Cl)ncc1C(=O)O
InChIInChI=1S/C14H13ClN2O2/c1-8(2)12-10(14(18)19)7-16-13(17-12)9-5-3-4-6-11(9)15/h3-8H,1-2H3,(H,18,19)
InChIKeyCJIZEKSVMXLPJA-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 62100298) is 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(-c2ccccc2Cl)ncc1C(=O)O.
What is the InChIKey of 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is CJIZEKSVMXLPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-8(2)12-10(14(18)19)7-16-13(17-12)9-5-3-4-6-11(9)15/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 276.72 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 62100298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).