4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid

C13H11N3O4 — CID 66288597

IUPAC4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
SMILESCOC(=O)c1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H11N3O4/c1-20-13(19)11-14-7-6-10(16-11)15-9-4-2-8(3-5-9)12(17)18/h2-7H,1H3,(H,17,18)(H,14,15,16)
InChIKeyFVMNFFGKGDBHPK-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.71
Rot. Bonds4

About 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid

4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 66288597) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
PubChem CID66288597
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
SMILESCOC(=O)c1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H11N3O4/c1-20-13(19)11-14-7-6-10(16-11)15-9-4-2-8(3-5-9)12(17)18/h2-7H,1H3,(H,17,18)(H,14,15,16)
InChIKeyFVMNFFGKGDBHPK-UHFFFAOYSA-N
XLogP1.71
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
CID 66285000
4-[(2-methoxycarbonylpyrimidin-4-yl)-methylamino]benzoic acid
CID 104698475
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
CID 155511066
4-[(2-methoxycarbonyl-4-pyridinyl)amino]benzoic acid
CID 66288598
2-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324453
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
methyl 4-[(1-ethylpyrazol-4-yl)amino]pyrimidine-2-carboxylate
CID 66285222
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 79792394

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid (CID 66288597) is 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid is COC(=O)c1nccc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is FVMNFFGKGDBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-20-13(19)11-14-7-6-10(16-11)15-9-4-2-8(3-5-9)12(17)18/h2-7H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid?
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 66288597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).