2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid

C13H13N3O4 — CID 136829861

IUPAC2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
SMILESCOc1cc(Nc2cc(=O)[nH]c(C)n2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O4/c1-7-14-11(6-12(17)15-7)16-8-3-4-9(13(18)19)10(5-8)20-2/h3-6H,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyVJEPMEHZJDQKQX-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.53
Rot. Bonds4

About 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid

2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid (PubChem CID 136829861) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
PubChem CID136829861
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
SMILESCOc1cc(Nc2cc(=O)[nH]c(C)n2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O4/c1-7-14-11(6-12(17)15-7)16-8-3-4-9(13(18)19)10(5-8)20-2/h3-6H,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyVJEPMEHZJDQKQX-UHFFFAOYSA-N
XLogP1.53
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 136958715
2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid
CID 107208955
2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
CID 107208994
4-[(6-ethylpyrimidin-4-yl)amino]-2-methoxybenzoic acid
CID 107209008
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484
2-methoxy-4-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
CID 107208827
2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136958542
4-[3-(aminomethyl)-4-ethoxyanilino]-2-methyl-1H-pyrimidin-6-one
CID 137008443
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
CID 107208965
2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958951
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-(5-chloro-2-methoxyphenyl)-N-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-4-oxobutanamide
CID 136782524

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid (CID 136829861) is 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid is COc1cc(Nc2cc(=O)[nH]c(C)n2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is VJEPMEHZJDQKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7-14-11(6-12(17)15-7)16-8-3-4-9(13(18)19)10(5-8)20-2/h3-6H,1-2H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 136829861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).