2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid

C13H13N3O3 — CID 107208994

IUPAC2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1cc(Nc2ncc(C)cn2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c1-8-6-14-13(15-7-8)16-9-3-4-10(12(17)18)11(5-9)19-2/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyJYIYHBWPKUPIHM-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.24
Rot. Bonds4

About 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid

2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 107208994) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
PubChem CID107208994
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1cc(Nc2ncc(C)cn2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c1-8-6-14-13(15-7-8)16-9-3-4-10(12(17)18)11(5-9)19-2/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyJYIYHBWPKUPIHM-UHFFFAOYSA-N
XLogP2.24
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid
CID 107208955
2-methoxy-4-[(4-methylbenzoyl)amino]benzoic acid
CID 107208693
4-[(3-carbamoyl-2-pyridinyl)amino]-2-methoxybenzoic acid
CID 107208966
2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136829861
4-[(6-ethylpyrimidin-4-yl)amino]-2-methoxybenzoic acid
CID 107209008
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-(cycloheptylamino)-2-methoxybenzoic acid
CID 107209609
N-(4-methylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109265747
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
CID 107208965
2-methoxy-4-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
CID 107209397
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid (CID 107208994) is 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid is COc1cc(Nc2ncc(C)cn2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is JYIYHBWPKUPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-6-14-13(15-7-8)16-9-3-4-10(12(17)18)11(5-9)19-2/h3-7H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid?
2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 107208994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).