4-(3-chloroanilino)pyrimidine-5-carboxylic acid

C11H8ClN3O2 — CID 28906082

IUPAC4-(3-chloroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1cccc(Cl)c1
InChIInChI=1S/C11H8ClN3O2/c12-7-2-1-3-8(4-7)15-10-9(11(16)17)5-13-6-14-10/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyPPLZRQJZOKXXAG-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.57
Rot. Bonds3

About 4-(3-chloroanilino)pyrimidine-5-carboxylic acid

4-(3-chloroanilino)pyrimidine-5-carboxylic acid (PubChem CID 28906082) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 4-(3-chloroanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)pyrimidine-5-carboxylic acid
PubChem CID28906082
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name4-(3-chloroanilino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Nc1cccc(Cl)c1
InChIInChI=1S/C11H8ClN3O2/c12-7-2-1-3-8(4-7)15-10-9(11(16)17)5-13-6-14-10/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyPPLZRQJZOKXXAG-UHFFFAOYSA-N
XLogP2.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
CID 115148840
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
CID 158959245
5,6-dichloro-4-(3-chloroanilino)pyridine-3-carboxylic acid
CID 118412418
N-[[4-(3-chloroanilino)pyrimidin-5-yl]amino]formamide
CID 175213252
(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
CID 163563416
4-(2,5-difluoroanilino)pyrimidine-5-carboxylic acid
CID 115148846
4-(2-fluoroanilino)pyrimidine-5-carboxylic acid
CID 28906049
4-(hydroxyamino)pyrimidine-5-carboxylic acid
CID 127018723
6-N-(3-chlorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145427
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
N-(3-chlorophenyl)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-amine
CID 175582670
methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
CID 114214005

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chloroanilino)pyrimidine-5-carboxylic acid (CID 28906082) is 4-(3-chloroanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chloroanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chloroanilino)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Nc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloroanilino)pyrimidine-5-carboxylic acid?
The InChIKey is PPLZRQJZOKXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-7-2-1-3-8(4-7)15-10-9(11(16)17)5-13-6-14-10/h1-6H,(H,16,17)(H,13,14,15).
What are the key properties of 4-(3-chloroanilino)pyrimidine-5-carboxylic acid?
4-(3-chloroanilino)pyrimidine-5-carboxylic acid has a molecular weight of 249.66 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 28906082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).