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

C15H14BrFN4O2 — CID 90833136

IUPAC4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)N=C(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/h4-6,10,13H,3H2,1-2H3,(H,19,22)
InChIKeyOLBBUKFLTALGFH-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.40
Rot. Bonds2

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

4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide (PubChem CID 90833136) 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-4,5-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
PubChem CID90833136
Molecular FormulaC15H14BrFN4O2
Molecular Weight381.21 g/mol
Exact Mass380.03
IUPAC Name4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
SMILESCCNC(=O)N1C(=O)N=C(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/h4-6,10,13H,3H2,1-2H3,(H,19,22)
InChIKeyOLBBUKFLTALGFH-UHFFFAOYSA-N
XLogP3.40
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide (CID 90833136) is 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide is CCNC(=O)N1C(=O)N=C(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-4,5-dihydropyrimidine-3-carboxamide?
The InChIKey is OLBBUKFLTALGFH-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/h4-6,10,13H,3H2,1-2H3,(H,19,22).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
4-(3-bromo-4-fluorophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide has a molecular weight of 381.21 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 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-4,5-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 90833136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).