5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H9F3N2O2 — CID 135850585

IUPAC5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(CO)c1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H9F3N2O2/c1-4(2-14)5-6(8(9,10)11)12-3-13-7(5)15/h3-4,14H,2H2,1H3,(H,12,13,15)
InChIKeyQTVDDRSKXNWEOO-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.88
Rot. Bonds2

About 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135850585) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135850585
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(CO)c1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H9F3N2O2/c1-4(2-14)5-6(8(9,10)11)12-3-13-7(5)15/h3-4,14H,2H2,1H3,(H,12,13,15)
InChIKeyQTVDDRSKXNWEOO-UHFFFAOYSA-N
XLogP0.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135850585) is 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(CO)c1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QTVDDRSKXNWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-4(2-14)5-6(8(9,10)11)12-3-13-7(5)15/h3-4,14H,2H2,1H3,(H,12,13,15).
What are the key properties of 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 222.17 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135850585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).