2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C6H5F3N2O — CID 61392911

IUPAC2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)3-4-10-2-1-5(12)11-4/h1-2H,3H2,(H,10,11,12)
InChIKeyVZBBNDUCDZQFNM-UHFFFAOYSA-N
MW178.11 g/mol
LogP0.87
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 61392911) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID61392911
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)3-4-10-2-1-5(12)11-4/h1-2H,3H2,(H,10,11,12)
InChIKeyVZBBNDUCDZQFNM-UHFFFAOYSA-N
XLogP0.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Trifluoromethyl-pyrimidin-4-ol
CID 243570
2-Methyl-1,4-dihydropyrimidin-4-one
CID 250451
6-Amino-2-(trifluoromethyl)pyrimidin-4-ol
CID 135408606
2-(Propan-2-yl)pyrimidin-4-ol
CID 12440895
2-Methylpyrimidin-4-ol hydrochloride
CID 119106306
2-Fluoromethylpyrimidin-4(3h)-one
CID 19748096
2-ethyl-3H-pyrimidin-4-one
CID 295880
2-(2-Aminoethyl)-3,4-dihydropyrimidin-4-one dihydrochloride
CID 137946049
2-(4-Hydroxypyrimidin-2-YL)ethanamine
CID 18768454
4(3H)-Pyrimidinone, 2-(1,1-difluoroethyl)-
CID 22180793
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrimidin-6-one
CID 33698049
2-Ethyl-5-fluoropyrimidin-4(1H)-one
CID 45080158

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 61392911) is 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1ccnc(CC(F)(F)F)[nH]1.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is VZBBNDUCDZQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)3-4-10-2-1-5(12)11-4/h1-2H,3H2,(H,10,11,12).
What are the key properties of 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 178.11 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 61392911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).