2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C15H14F3N3O2S — CID 178136608

IUPAC2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESC/C(=N\S)c1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C15H14F3N3O2S/c1-10(20-24)13-19-7-12(14(22)21(13)9-15(16,17)18)23-8-11-5-3-2-4-6-11/h2-7,24H,8-9H2,1H3/b20-10+
InChIKeyAPQOVDIWMAWFIZ-KEBDBYFISA-N
MW357.36 g/mol
LogP3.04
Rot. Bonds5

About 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 178136608) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID178136608
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESC/C(=N\S)c1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C15H14F3N3O2S/c1-10(20-24)13-19-7-12(14(22)21(13)9-15(16,17)18)23-8-11-5-3-2-4-6-11/h2-7,24H,8-9H2,1H3/b20-10+
InChIKeyAPQOVDIWMAWFIZ-KEBDBYFISA-N
XLogP3.04
TPSA56.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-methylsulfanyl-5-phenylmethoxypyrimidin-4-one
CID 165352781
8-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 157197149
[6-chloro-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanol
CID 142454056
5-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 178136604
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
2-methyl-2-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanoic acid
CID 82143396
1-(2-oxopropyl)-3-phenylmethoxypyridin-2-one
CID 135225818
2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid
CID 174322847
2-phenylmethoxy-N-(propan-2-ylideneamino)benzamide
CID 5200532
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 86885631

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 178136608) is 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is C/C(=N\S)c1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F.
What is the InChIKey of 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is APQOVDIWMAWFIZ-KEBDBYFISA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-10(20-24)13-19-7-12(14(22)21(13)9-15(16,17)18)23-8-11-5-3-2-4-6-11/h2-7,24H,8-9H2,1H3/b20-10+.
What are the key properties of 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 357.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-sulfanylcarbonimidoyl]-5-phenylmethoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 178136608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).