2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one

C6H8F3N2O+ — CID 173379155

IUPAC2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESCC1=[NH+]C(C(F)(F)F)CC(=O)N1
InChIInChI=1S/C6H7F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h4H,2H2,1H3,(H,10,11,12)/p+1
InChIKeyJSFZVCVZVASFHQ-UHFFFAOYSA-O
MW181.14 g/mol
LogP-1.06
Rot. Bonds

About 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one

2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (PubChem CID 173379155) has the molecular formula C6H8F3N2O+ and a molecular weight of 181.14 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
PubChem CID173379155
Molecular FormulaC6H8F3N2O+
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESCC1=[NH+]C(C(F)(F)F)CC(=O)N1
InChIInChI=1S/C6H7F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h4H,2H2,1H3,(H,10,11,12)/p+1
InChIKeyJSFZVCVZVASFHQ-UHFFFAOYSA-O
XLogP-1.06
TPSA43.07 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (CID 173379155) is 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is CC1=[NH+]C(C(F)(F)F)CC(=O)N1.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The InChIKey is JSFZVCVZVASFHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h4H,2H2,1H3,(H,10,11,12)/p+1.
What are the key properties of 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one has a molecular weight of 181.14 g/mol, XLogP of -1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 173379155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).