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

C10H13F3N2O2 — CID 79954585

IUPAC4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H13F3N2O2/c1-5(2)7-8(16)14-6(15-9(7)17)3-4-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyILKQTZWBTPYAEC-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.09
Rot. Bonds3

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

4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 79954585) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID79954585
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H13F3N2O2/c1-5(2)7-8(16)14-6(15-9(7)17)3-4-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyILKQTZWBTPYAEC-UHFFFAOYSA-N
XLogP2.09
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 79954585) is 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is CC(C)c1c(O)nc(CCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is ILKQTZWBTPYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-5(2)7-8(16)14-6(15-9(7)17)3-4-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 250.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79954585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).