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

C19H16N4O4 — CID 70702125

IUPAC2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O
InChIInChI=1S/C19H16N4O4/c1-11-10-20-19(21-13-8-6-12(7-9-13)17(24)25)23-16(11)22-15-5-3-2-4-14(15)18(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyRZKXJGQEKOAZKA-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.67
Rot. Bonds6

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

2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 70702125) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID70702125
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O
InChIInChI=1S/C19H16N4O4/c1-11-10-20-19(21-13-8-6-12(7-9-13)17(24)25)23-16(11)22-15-5-3-2-4-14(15)18(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyRZKXJGQEKOAZKA-UHFFFAOYSA-N
XLogP3.67
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid (CID 70702125) is 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RZKXJGQEKOAZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-11-10-20-19(21-13-8-6-12(7-9-13)17(24)25)23-16(11)22-15-5-3-2-4-14(15)18(26)27/h2-10H,1H3,(H,24,25)(H,26,27)(H2,20,21,22,23).
What are the key properties of 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carboxyanilino)-5-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 70702125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).