2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid

C12H10ClN3O2 — CID 82303474

IUPAC2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
SMILESCc1ccc(Nc2ncc(C(=O)O)cn2)cc1Cl
InChIInChI=1S/C12H10ClN3O2/c1-7-2-3-9(4-10(7)13)16-12-14-5-8(6-15-12)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyONZXWDSOGNWEKK-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.88
Rot. Bonds3

About 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid

2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid (PubChem CID 82303474) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
PubChem CID82303474
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
SMILESCc1ccc(Nc2ncc(C(=O)O)cn2)cc1Cl
InChIInChI=1S/C12H10ClN3O2/c1-7-2-3-9(4-10(7)13)16-12-14-5-8(6-15-12)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16)
InChIKeyONZXWDSOGNWEKK-UHFFFAOYSA-N
XLogP2.88
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 109246985
2-(3-chloro-4-methylanilino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256422
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
2-(3-chloro-4-methylanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259447
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266930
methyl 4-[[2-(3-chloro-4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109269197
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603
2-(3-chloro-4-methylanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268328
2-(3-chloro-4-methylanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257443
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109269147

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid (CID 82303474) is 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid is Cc1ccc(Nc2ncc(C(=O)O)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid?
The InChIKey is ONZXWDSOGNWEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-7-2-3-9(4-10(7)13)16-12-14-5-8(6-15-12)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid?
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid has a molecular weight of 263.68 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82303474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).