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

C16H14BrFN4O2 — CID 90970361

IUPAC4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
SMILESCC1=NC(=O)N(C(=O)NC2CC2)C(c2cc(Br)ccc2F)C1C#N
InChIInChI=1S/C16H14BrFN4O2/c1-8-12(7-19)14(11-6-9(17)2-5-13(11)18)22(15(23)20-8)16(24)21-10-3-4-10/h2,5-6,10,12,14H,3-4H2,1H3,(H,21,24)
InChIKeyGKTMPMXUQBHYAR-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.54
Rot. Bonds2

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

4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide (PubChem CID 90970361) has the molecular formula C16H14BrFN4O2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
PubChem CID90970361
Molecular FormulaC16H14BrFN4O2
Molecular Weight393.22 g/mol
Exact Mass392.03
IUPAC Name4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
SMILESCC1=NC(=O)N(C(=O)NC2CC2)C(c2cc(Br)ccc2F)C1C#N
InChIInChI=1S/C16H14BrFN4O2/c1-8-12(7-19)14(11-6-9(17)2-5-13(11)18)22(15(23)20-8)16(24)21-10-3-4-10/h2,5-6,10,12,14H,3-4H2,1H3,(H,21,24)
InChIKeyGKTMPMXUQBHYAR-UHFFFAOYSA-N
XLogP3.54
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide (CID 90970361) is 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide is CC1=NC(=O)N(C(=O)NC2CC2)C(c2cc(Br)ccc2F)C1C#N.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The InChIKey is GKTMPMXUQBHYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2/c1-8-12(7-19)14(11-6-9(17)2-5-13(11)18)22(15(23)20-8)16(24)21-10-3-4-10/h2,5-6,10,12,14H,3-4H2,1H3,(H,21,24).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide has a molecular weight of 393.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 90970361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).