5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

C13H10ClF3N2O2 — CID 79953386

IUPAC5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc(O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3N2O2/c14-8-3-1-7(2-4-8)10-11(20)18-9(19-12(10)21)5-6-13(15,16)17/h1-4H,5-6H2,(H2,18,19,20,21)
InChIKeyLYNHCQIVZPRYEP-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.29
Rot. Bonds3

About 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 79953386) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID79953386
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc(O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3N2O2/c14-8-3-1-7(2-4-8)10-11(20)18-9(19-12(10)21)5-6-13(15,16)17/h1-4H,5-6H2,(H2,18,19,20,21)
InChIKeyLYNHCQIVZPRYEP-UHFFFAOYSA-N
XLogP3.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.29
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-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 79953386) is 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCC(F)(F)F)nc(O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is LYNHCQIVZPRYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-8-3-1-7(2-4-8)10-11(20)18-9(19-12(10)21)5-6-13(15,16)17/h1-4H,5-6H2,(H2,18,19,20,21).
What are the key properties of 5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
5-(4-chlorophenyl)-4-hydroxy-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 318.68 g/mol, XLogP of 3.29, 3 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-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79953386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).