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

C18H15N5O4 — CID 70702132

IUPAC2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15N5O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,19H2,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyAODYKFXLLUYLKO-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.94
Rot. Bonds6

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

2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 70702132) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID70702132
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O
InChIInChI=1S/C18H15N5O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,19H2,(H,24,25)(H,26,27)(H2,20,21,22,23)
InChIKeyAODYKFXLLUYLKO-UHFFFAOYSA-N
XLogP2.94
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

Pteroic Acid
CID 135398749
4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide
CID 16058637
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-[(2-Phenoxypyrimidin-4-yl)amino]benzoic acid
CID 23647245
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
Bisanilinopyrimidine, 3n
CID 70702127
Anthranilic acid, N-(2-hydrazino-4-pyrimidinyl)-
CID 777798
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
Deoxyaminopteroic Acid
CID 72441

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 70702132) is 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is Nc1cnc(Nc2ccc(C(=O)O)cc2)nc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AODYKFXLLUYLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c19-13-9-20-18(21-11-7-5-10(6-8-11)16(24)25)23-15(13)22-14-4-2-1-3-12(14)17(26)27/h1-9H,19H2,(H,24,25)(H,26,27)(H2,20,21,22,23).
What are the key properties of 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 365.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-(4-carboxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 70702132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).