N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

C12H9BrFN3O3 — CID 56766076

IUPACN-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCn1c(=O)[nH]cc(C(=O)Nc2ccc(Br)cc2F)c1=O
InChIInChI=1S/C12H9BrFN3O3/c1-17-11(19)7(5-15-12(17)20)10(18)16-9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,15,20)(H,16,18)
InChIKeyKIYSXXSRWMOEJI-UHFFFAOYSA-N
MW342.12 g/mol
LogP1.23
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 56766076) has the molecular formula C12H9BrFN3O3 and a molecular weight of 342.12 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID56766076
Molecular FormulaC12H9BrFN3O3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCn1c(=O)[nH]cc(C(=O)Nc2ccc(Br)cc2F)c1=O
InChIInChI=1S/C12H9BrFN3O3/c1-17-11(19)7(5-15-12(17)20)10(18)16-9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,15,20)(H,16,18)
InChIKeyKIYSXXSRWMOEJI-UHFFFAOYSA-N
XLogP1.23
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 56766076) is N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cn1c(=O)[nH]cc(C(=O)Nc2ccc(Br)cc2F)c1=O.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is KIYSXXSRWMOEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O3/c1-17-11(19)7(5-15-12(17)20)10(18)16-9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,15,20)(H,16,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 342.12 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 56766076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).