5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C14H13F3N2O2 — CID 136890465

IUPAC5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1c(-c2ccccc2)nc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C14H13F3N2O2/c1-9-12(10-5-3-2-4-6-10)18-11(19-13(9)20)7-21-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19,20)
InChIKeyVALYKTAYGYSLLK-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.82
Rot. Bonds4

About 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890465) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890465
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1c(-c2ccccc2)nc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C14H13F3N2O2/c1-9-12(10-5-3-2-4-6-10)18-11(19-13(9)20)7-21-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19,20)
InChIKeyVALYKTAYGYSLLK-UHFFFAOYSA-N
XLogP2.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106482319
4-ethyl-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890424
2-butyl-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764378
5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890437
4,5-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136967812
5-methyl-2-(methylamino)-4-phenyl-1H-pyrimidin-6-one
CID 137000220
2-(1-methoxypropan-2-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136930656
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
5-methyl-2-phenyl-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135753934
5-methyl-4-phenyl-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136764386
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylic acid
CID 103476106
4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136692221

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890465) is 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is Cc1c(-c2ccccc2)nc(COCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is VALYKTAYGYSLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-12(10-5-3-2-4-6-10)18-11(19-13(9)20)7-21-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19,20).
What are the key properties of 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 298.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).