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

C5H6F3N2O+ — CID 173379004

IUPAC2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESO=C1CC[NH+]=C(C(F)(F)F)N1
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H2,(H,9,10,11)/p+1
InChIKeyTWRORTFZBJZPHA-UHFFFAOYSA-O
MW167.11 g/mol
LogP-1.45
Rot. Bonds

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

2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (PubChem CID 173379004) has the molecular formula C5H6F3N2O+ and a molecular weight of 167.11 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
PubChem CID173379004
Molecular FormulaC5H6F3N2O+
Molecular Weight167.11 g/mol
Exact Mass167.04
IUPAC Name2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESO=C1CC[NH+]=C(C(F)(F)F)N1
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H2,(H,9,10,11)/p+1
InChIKeyTWRORTFZBJZPHA-UHFFFAOYSA-O
XLogP-1.45
TPSA43.07 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.11
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (CID 173379004) is 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is O=C1CC[NH+]=C(C(F)(F)F)N1.
What is the InChIKey of 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The InChIKey is TWRORTFZBJZPHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H2,(H,9,10,11)/p+1.
What are the key properties of 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one has a molecular weight of 167.11 g/mol, XLogP of -1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 173379004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).