N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C11H6BrF2N3O3 — CID 107612322

IUPACN-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(F)c(Br)cc1F)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H6BrF2N3O3/c12-5-1-7(14)8(2-6(5)13)16-9(18)4-3-15-11(20)17-10(4)19/h1-3H,(H,16,18)(H2,15,17,19,20)
InChIKeyMHTRLDCWAQFOPT-UHFFFAOYSA-N
MW346.09 g/mol
LogP1.36
Rot. Bonds2

About N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 107612322) has the molecular formula C11H6BrF2N3O3 and a molecular weight of 346.09 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID107612322
Molecular FormulaC11H6BrF2N3O3
Molecular Weight346.09 g/mol
Exact Mass344.96
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(F)c(Br)cc1F)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H6BrF2N3O3/c12-5-1-7(14)8(2-6(5)13)16-9(18)4-3-15-11(20)17-10(4)19/h1-3H,(H,16,18)(H2,15,17,19,20)
InChIKeyMHTRLDCWAQFOPT-UHFFFAOYSA-N
XLogP1.36
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.09
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 65430680
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-fluorobenzoic acid
CID 28773366
5-bromo-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
CID 62073266
N-(4-bromo-2,5-difluorophenyl)-2-iodobenzamide
CID 103842493
N-(2,4-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110864096
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2,4-difluorobenzamide
CID 108797381
N-(4-bromo-2,5-difluorophenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 103842478
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-fluorobenzoic acid
CID 43442864
N-(2-aminophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 43599993
N-(4-bromo-2,5-difluorophenyl)-4-fluorobenzamide
CID 103842544
2-bromo-N-(4-bromo-2,5-difluorophenyl)-3-fluorobenzamide
CID 107612432
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
CID 28773270

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 107612322) is N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(Nc1cc(F)c(Br)cc1F)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is MHTRLDCWAQFOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF2N3O3/c12-5-1-7(14)8(2-6(5)13)16-9(18)4-3-15-11(20)17-10(4)19/h1-3H,(H,16,18)(H2,15,17,19,20).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 346.09 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 107612322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).