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

C12H8ClF3N2O2 — CID 79441440

IUPAC5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)nc(O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2O2/c13-7-3-1-6(2-4-7)9-10(19)17-8(18-11(9)20)5-12(14,15)16/h1-4H,5H2,(H2,17,18,19,20)
InChIKeyVFBMGPAGCPJYEY-UHFFFAOYSA-N
MW304.66 g/mol
LogP2.90
Rot. Bonds2

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

5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 79441440) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID79441440
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC(F)(F)F)nc(O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2O2/c13-7-3-1-6(2-4-7)9-10(19)17-8(18-11(9)20)5-12(14,15)16/h1-4H,5H2,(H2,17,18,19,20)
InChIKeyVFBMGPAGCPJYEY-UHFFFAOYSA-N
XLogP2.90
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 79441440) is 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CC(F)(F)F)nc(O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is VFBMGPAGCPJYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c13-7-3-1-6(2-4-7)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-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 304.66 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-hydroxy-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79441440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).