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

C6H8F3N2O+ — CID 173378934

IUPAC4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESCC1CC(=O)NC(C(F)(F)F)=[NH+]1
InChIInChI=1S/C6H7F3N2O/c1-3-2-4(12)11-5(10-3)6(7,8)9/h3H,2H2,1H3,(H,10,11,12)/p+1
InChIKeyROYNULALDLHFSV-UHFFFAOYSA-O
MW181.14 g/mol
LogP-1.06
Rot. Bonds

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

4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (PubChem CID 173378934) has the molecular formula C6H8F3N2O+ and a molecular weight of 181.14 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
PubChem CID173378934
Molecular FormulaC6H8F3N2O+
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESCC1CC(=O)NC(C(F)(F)F)=[NH+]1
InChIInChI=1S/C6H7F3N2O/c1-3-2-4(12)11-5(10-3)6(7,8)9/h3H,2H2,1H3,(H,10,11,12)/p+1
InChIKeyROYNULALDLHFSV-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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Related Compounds

2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
CID 173379004
2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
CID 173379095
2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
CID 173379155
2-(2-aminopropyl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550981
4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 173378935
2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 173379096
2-methyl-4-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 173379156
2-ethyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 68346425
2,4-dimethyl-4,5-dihydro-1H-pyrimidin-6-one
CID 89181426
2,4-dimethyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
CID 173378854

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (CID 173378934) is 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is CC1CC(=O)NC(C(F)(F)F)=[NH+]1.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The InChIKey is ROYNULALDLHFSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7F3N2O/c1-3-2-4(12)11-5(10-3)6(7,8)9/h3H,2H2,1H3,(H,10,11,12)/p+1.
What are the key properties of 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
4-methyl-2-(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 4-methyl-2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 173378934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).