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

C6H5F6N2O+ — CID 173379095

IUPAC2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESO=C1CC(C(F)(F)F)[NH+]=C(C(F)(F)F)N1
InChIInChI=1S/C6H4F6N2O/c7-5(8,9)2-1-3(15)14-4(13-2)6(10,11)12/h2H,1H2,(H,13,14,15)/p+1
InChIKeyBGIJQNXJNRLNQV-UHFFFAOYSA-O
MW235.11 g/mol
LogP-0.52
Rot. Bonds

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

2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (PubChem CID 173379095) has the molecular formula C6H5F6N2O+ and a molecular weight of 235.11 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
PubChem CID173379095
Molecular FormulaC6H5F6N2O+
Molecular Weight235.11 g/mol
Exact Mass235.03
IUPAC Name2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESO=C1CC(C(F)(F)F)[NH+]=C(C(F)(F)F)N1
InChIInChI=1S/C6H4F6N2O/c7-5(8,9)2-1-3(15)14-4(13-2)6(10,11)12/h2H,1H2,(H,13,14,15)/p+1
InChIKeyBGIJQNXJNRLNQV-UHFFFAOYSA-O
XLogP-0.52
TPSA43.07 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one (CID 173379095) is 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is O=C1CC(C(F)(F)F)[NH+]=C(C(F)(F)F)N1.
What is the InChIKey of 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The InChIKey is BGIJQNXJNRLNQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4F6N2O/c7-5(8,9)2-1-3(15)14-4(13-2)6(10,11)12/h2H,1H2,(H,13,14,15)/p+1.
What are the key properties of 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one has a molecular weight of 235.11 g/mol, XLogP of -0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)-4,5-dihydro-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 173379095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).