5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid

C14H13ClN2O2 — CID 106511897

IUPAC5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(-c2ncc(Cl)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H13ClN2O2/c1-8(2)9-3-5-10(6-4-9)13-16-7-11(15)12(17-13)14(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyHYFCBNPLHFAITQ-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.62
Rot. Bonds3

About 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid

5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 106511897) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid
PubChem CID106511897
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(-c2ncc(Cl)c(C(=O)O)n2)cc1
InChIInChI=1S/C14H13ClN2O2/c1-8(2)9-3-5-10(6-4-9)13-16-7-11(15)12(17-13)14(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyHYFCBNPLHFAITQ-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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Related Compounds

5-chloro-2-(3,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 82168579
5-chloro-2-(3-fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 106511978
5-chloro-2-(3-ethyl-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 106511963
2-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 129283446
2-(5-bromofuran-2-yl)-5-chloropyrimidine-4-carboxylic acid
CID 82168601
6-chloro-3-propan-2-ylpyridine-2-carboxylic acid
CID 84721154
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
2-(3-bromo-4-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 115568146
5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
CID 38036998
5-acetyl-2-(4-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 82170327
3-[(4-propan-2-ylbenzoyl)amino]pyrazine-2-carboxylic acid
CID 63262062
5-(4-propan-2-ylphenyl)-1,3-oxazole-2-carboxylic acid
CID 82049028

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid (CID 106511897) is 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid is CC(C)c1ccc(-c2ncc(Cl)c(C(=O)O)n2)cc1.
What is the InChIKey of 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is HYFCBNPLHFAITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-8(2)9-3-5-10(6-4-9)13-16-7-11(15)12(17-13)14(18)19/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid?
5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-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 5-chloro-2-(4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106511897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).