5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C12H8BrF3N2O2 — CID 79439163

IUPAC5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)nc(O)c1-c1cccc(Br)c1
InChIInChI=1S/C12H8BrF3N2O2/c13-7-3-1-2-6(4-7)9-10(19)17-8(18-11(9)20)5-12(14,15)16/h1-4H,5H2,(H2,17,18,19,20)
InChIKeyBTIYTWUGGBLDCO-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.01
Rot. Bonds2

About 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 79439163) has the molecular formula C12H8BrF3N2O2 and a molecular weight of 349.11 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID79439163
Molecular FormulaC12H8BrF3N2O2
Molecular Weight349.11 g/mol
Exact Mass347.97
IUPAC Name5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)nc(O)c1-c1cccc(Br)c1
InChIInChI=1S/C12H8BrF3N2O2/c13-7-3-1-2-6(4-7)9-10(19)17-8(18-11(9)20)5-12(14,15)16/h1-4H,5H2,(H2,17,18,19,20)
InChIKeyBTIYTWUGGBLDCO-UHFFFAOYSA-N
XLogP3.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 79439163) is 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CC(F)(F)F)nc(O)c1-c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is BTIYTWUGGBLDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2/c13-7-3-1-2-6(4-7)9-10(19)17-8(18-11(9)20)5-12(14,15)16/h1-4H,5H2,(H2,17,18,19,20).
What are the key properties of 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 349.11 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79439163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).