5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid

C13H12N4O3 — CID 63653354

IUPAC5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2nccnc2C(N)=O)cc1C(=O)O
InChIInChI=1S/C13H12N4O3/c1-7-2-3-8(6-9(7)13(19)20)17-12-10(11(14)18)15-4-5-16-12/h2-6H,1H3,(H2,14,18)(H,16,17)(H,19,20)
InChIKeyZRIFREPJQVGNCI-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.33
Rot. Bonds4

About 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid

5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid (PubChem CID 63653354) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid
PubChem CID63653354
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid
SMILESCc1ccc(Nc2nccnc2C(N)=O)cc1C(=O)O
InChIInChI=1S/C13H12N4O3/c1-7-2-3-8(6-9(7)13(19)20)17-12-10(11(14)18)15-4-5-16-12/h2-6H,1H3,(H2,14,18)(H,16,17)(H,19,20)
InChIKeyZRIFREPJQVGNCI-UHFFFAOYSA-N
XLogP1.33
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dichloroanilino)pyrazine-2-carboxamide
CID 122372729
2-methyl-4-[(3-methylpyrazin-2-yl)amino]benzoic acid
CID 83065152
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
2-methyl-5-(1,3-thiazol-2-ylamino)benzoic acid
CID 63654743
2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)benzoic acid
CID 104729535
2-methyl-5-[(1-methylimidazol-2-yl)amino]benzoic acid
CID 55244261
3-(3-bromoanilino)pyrazine-2-carboxamide
CID 122372728
2-methyl-5-[(2-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653352
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653356
5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 142717352
2-methyl-5-(2,4,6-trimethylanilino)benzoic acid
CID 155290586

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid (CID 63653354) is 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid is Cc1ccc(Nc2nccnc2C(N)=O)cc1C(=O)O.
What is the InChIKey of 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid?
The InChIKey is ZRIFREPJQVGNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-7-2-3-8(6-9(7)13(19)20)17-12-10(11(14)18)15-4-5-16-12/h2-6H,1H3,(H2,14,18)(H,16,17)(H,19,20).
What are the key properties of 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid?
5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carbamoylpyrazin-2-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 63653354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).