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

C9H10F3N3O — CID 170487524

IUPAC5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)7-6(3-1-2-4-13)8(16)15-5-14-7/h1,3,5H,2,4,13H2,(H,14,15,16)
InChIKeyLUVJGNWGVACDLD-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.15
Rot. Bonds3

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

5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 170487524) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID170487524
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)7-6(3-1-2-4-13)8(16)15-5-14-7/h1,3,5H,2,4,13H2,(H,14,15,16)
InChIKeyLUVJGNWGVACDLD-UHFFFAOYSA-N
XLogP1.15
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 170487524) is 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is NCCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LUVJGNWGVACDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)7-6(3-1-2-4-13)8(16)15-5-14-7/h1,3,5H,2,4,13H2,(H,14,15,16).
What are the key properties of 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 233.19 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).