2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C20H21F3N4O3S — CID 23213587

IUPAC2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(=S)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H21F3N4O3S/c1-11(2)16(17(29)20(21,22)23)26-15(28)10-27-18(13-7-5-4-6-8-13)24-9-14(19(27)30)25-12(3)31/h4-9,11,16H,10H2,1-3H3,(H,25,31)(H,26,28)
InChIKeyDADZRYOTGGRMLS-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.94
Rot. Bonds7

About 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 23213587) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID23213587
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(=S)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H21F3N4O3S/c1-11(2)16(17(29)20(21,22)23)26-15(28)10-27-18(13-7-5-4-6-8-13)24-9-14(19(27)30)25-12(3)31/h4-9,11,16H,10H2,1-3H3,(H,25,31)(H,26,28)
InChIKeyDADZRYOTGGRMLS-UHFFFAOYSA-N
XLogP2.94
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 23213587) is 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(=S)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.
What is the InChIKey of 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is DADZRYOTGGRMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-11(2)16(17(29)20(21,22)23)26-15(28)10-27-18(13-7-5-4-6-8-13)24-9-14(19(27)30)25-12(3)31/h4-9,11,16H,10H2,1-3H3,(H,25,31)(H,26,28).
What are the key properties of 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 454.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 23213587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).