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

C16H14BrFN4O2 — CID 91288285

IUPAC4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
SMILESCC1=NC(=O)N(C(=O)NC2CC2)C(c2ccc(F)c(Br)c2)C1C#N
InChIInChI=1S/C16H14BrFN4O2/c1-8-11(7-19)14(9-2-5-13(18)12(17)6-9)22(15(23)20-8)16(24)21-10-3-4-10/h2,5-6,10-11,14H,3-4H2,1H3,(H,21,24)
InChIKeyQUZFXQKIHWBFMO-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.54
Rot. Bonds2

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

4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide (PubChem CID 91288285) has the molecular formula C16H14BrFN4O2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
PubChem CID91288285
Molecular FormulaC16H14BrFN4O2
Molecular Weight393.22 g/mol
Exact Mass392.03
IUPAC Name4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
SMILESCC1=NC(=O)N(C(=O)NC2CC2)C(c2ccc(F)c(Br)c2)C1C#N
InChIInChI=1S/C16H14BrFN4O2/c1-8-11(7-19)14(9-2-5-13(18)12(17)6-9)22(15(23)20-8)16(24)21-10-3-4-10/h2,5-6,10-11,14H,3-4H2,1H3,(H,21,24)
InChIKeyQUZFXQKIHWBFMO-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-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide (CID 91288285) is 4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide is CC1=NC(=O)N(C(=O)NC2CC2)C(c2ccc(F)c(Br)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
The InChIKey is QUZFXQKIHWBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2/c1-8-11(7-19)14(9-2-5-13(18)12(17)6-9)22(15(23)20-8)16(24)21-10-3-4-10/h2,5-6,10-11,14H,3-4H2,1H3,(H,21,24).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide?
4-(3-bromo-4-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-(3-bromo-4-fluorophenyl)-5-cyano-N-cyclopropyl-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 91288285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).