5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid

C12H8BrN3O5 — CID 62073266

IUPAC5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H8BrN3O5/c13-5-1-2-8(6(3-5)11(19)20)15-9(17)7-4-14-12(21)16-10(7)18/h1-4H,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyMPBARVJFNPXCHD-UHFFFAOYSA-N
MW354.12 g/mol
LogP0.78
Rot. Bonds3

About 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid

5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid (PubChem CID 62073266) has the molecular formula C12H8BrN3O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
PubChem CID62073266
Molecular FormulaC12H8BrN3O5
Molecular Weight354.12 g/mol
Exact Mass352.96
IUPAC Name5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H8BrN3O5/c13-5-1-2-8(6(3-5)11(19)20)15-9(17)7-4-14-12(21)16-10(7)18/h1-4H,(H,15,17)(H,19,20)(H2,14,16,18,21)
InChIKeyMPBARVJFNPXCHD-UHFFFAOYSA-N
XLogP0.78
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
CID 28773270
5-bromo-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 62072760
5-bromo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]benzoic acid
CID 45340154
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-fluorobenzoic acid
CID 28773366
N-(2-chloro-4-hydroxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 64786362
N-(2,4-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110864096
N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 107612322
N-(4-bromo-3-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 65430680
N-(2,5-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110857337
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-fluorobenzoic acid
CID 43442864
5-bromo-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702530
N-(2-aminophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 43599993

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid (CID 62073266) is 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid is O=C(O)c1cc(Br)ccc1NC(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid?
The InChIKey is MPBARVJFNPXCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5/c13-5-1-2-8(6(3-5)11(19)20)15-9(17)7-4-14-12(21)16-10(7)18/h1-4H,(H,15,17)(H,19,20)(H2,14,16,18,21).
What are the key properties of 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid?
5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid has a molecular weight of 354.12 g/mol, XLogP of 0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 62073266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).