4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

C15H14BrFN4O2 — CID 10110355

IUPAC4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN4O2/c1-3-19-14(22)21-13(9-4-5-12(17)11(16)6-9)10(7-18)8(2)20-15(21)23/h4-6,13H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJRQFEIBAJAAVLL-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.18
Rot. Bonds2

About 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 10110355) has the molecular formula C15H14BrFN4O2 and a molecular weight of 381.21 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
PubChem CID10110355
Molecular FormulaC15H14BrFN4O2
Molecular Weight381.21 g/mol
Exact Mass380.03
IUPAC Name4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN4O2/c1-3-19-14(22)21-13(9-4-5-12(17)11(16)6-9)10(7-18)8(2)20-15(21)23/h4-6,13H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyJRQFEIBAJAAVLL-UHFFFAOYSA-N
XLogP3.18
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 10110355) is 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is CCNC(=O)N1C(=O)NC(C)=C(C#N)C1c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is JRQFEIBAJAAVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O2/c1-3-19-14(22)21-13(9-4-5-12(17)11(16)6-9)10(7-18)8(2)20-15(21)23/h4-6,13H,3H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 381.21 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 10110355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).