S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate

C20H21F3N4O4S — CID 10073426

IUPACS-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate
SMILESCSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H21F3N4O4S/c1-11(2)15(16(29)20(21,22)23)26-14(28)10-27-17(12-7-5-4-6-8-12)24-9-13(18(27)30)25-19(31)32-3/h4-9,11,15H,10H2,1-3H3,(H,25,31)(H,26,28)
InChIKeyDGDHHZWGWOAJTE-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.08
Rot. Bonds7

About S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate

S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate (PubChem CID 10073426) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate
PubChem CID10073426
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC NameS-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate
SMILESCSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H21F3N4O4S/c1-11(2)15(16(29)20(21,22)23)26-14(28)10-27-17(12-7-5-4-6-8-12)24-9-13(18(27)30)25-19(31)32-3/h4-9,11,15H,10H2,1-3H3,(H,25,31)(H,26,28)
InChIKeyDGDHHZWGWOAJTE-UHFFFAOYSA-N
XLogP3.08
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate?
The IUPAC name of S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate (CID 10073426) is S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate.
What is the SMILES notation for S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate?
The canonical SMILES for S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate is CSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.
What is the InChIKey of S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate?
The InChIKey is DGDHHZWGWOAJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c1-11(2)15(16(29)20(21,22)23)26-14(28)10-27-17(12-7-5-4-6-8-12)24-9-13(18(27)30)25-19(31)32-3/h4-9,11,15H,10H2,1-3H3,(H,25,31)(H,26,28).
What are the key properties of S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate?
S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate has a molecular weight of 470.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamothioate is sourced from PubChem (CID 10073426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).