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

C17H13N3O3 — CID 23647245

IUPAC2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C17H13N3O3/c21-16(22)13-8-4-5-9-14(13)19-15-10-11-18-17(20-15)23-12-6-2-1-3-7-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKeyMQQUMLXYIRSXSZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.71
Rot. Bonds5

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

2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 23647245) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid
PubChem CID23647245
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C17H13N3O3/c21-16(22)13-8-4-5-9-14(13)19-15-10-11-18-17(20-15)23-12-6-2-1-3-7-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKeyMQQUMLXYIRSXSZ-UHFFFAOYSA-N
XLogP3.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3,5-Difluoro-3'-methoxy-1,1'-biphenyl-4-yl)amino)nicotinic acid
CID 24986824
2-[(2,4-Dichlorobenzoyl)amino]-5-(2-pyrimidinyloxy)-benzoic acid
CID 5289162
2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide
CID 16058637
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4-({5-Bromo-4-[(4-methoxyphenyl)amino]pyrimidin-2-yl}amino)benzoic acid
CID 10321590
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
2-(4-Methoxy-phenylamino)-nicotinic acid
CID 748369
Nicotinamide, N-benzyl-2-(p-methoxyanilino)-
CID 1440879
Anthranilic acid, N-(2-hydrazino-4-pyrimidinyl)-
CID 777798
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid (CID 23647245) is 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Oc2ccccc2)n1.
What is the InChIKey of 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is MQQUMLXYIRSXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-16(22)13-8-4-5-9-14(13)19-15-10-11-18-17(20-15)23-12-6-2-1-3-7-12/h1-11H,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid?
2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 23647245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).