5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C9H9F3N2O2 — CID 170477164

IUPAC5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCCO
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-6(3-1-2-4-15)8(16)14-5-13-7/h1,3,5,15H,2,4H2,(H,13,14,16)
InChIKeyHVVGOIIWKSJFAZ-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.18
Rot. Bonds3

About 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 170477164) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID170477164
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCCO
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)7-6(3-1-2-4-15)8(16)14-5-13-7/h1,3,5,15H,2,4H2,(H,13,14,16)
InChIKeyHVVGOIIWKSJFAZ-UHFFFAOYSA-N
XLogP1.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 170477164) is 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)F)c1C=CCCO.
What is the InChIKey of 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is HVVGOIIWKSJFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)7-6(3-1-2-4-15)8(16)14-5-13-7/h1,3,5,15H,2,4H2,(H,13,14,16).
What are the key properties of 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 234.18 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170477164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).