2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C15H14F3N3O4S2 — CID 137302124

IUPAC2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(S(C)(=O)=O)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H14F3N3O4S2/c1-8(9-3-5-10(6-4-9)26-15(16,17)18)19-13(23)11-7-12(22)21-14(20-11)27(2,24)25/h3-8H,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyKXQLBTCECFMLCW-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.28
Rot. Bonds5

About 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 137302124) has the molecular formula C15H14F3N3O4S2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID137302124
Molecular FormulaC15H14F3N3O4S2
Molecular Weight421.42 g/mol
Exact Mass421.04
IUPAC Name2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(S(C)(=O)=O)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H14F3N3O4S2/c1-8(9-3-5-10(6-4-9)26-15(16,17)18)19-13(23)11-7-12(22)21-14(20-11)27(2,24)25/h3-8H,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyKXQLBTCECFMLCW-UHFFFAOYSA-N
XLogP2.28
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 137302124) is 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is CC(NC(=O)c1cc(=O)[nH]c(S(C)(=O)=O)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is KXQLBTCECFMLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S2/c1-8(9-3-5-10(6-4-9)26-15(16,17)18)19-13(23)11-7-12(22)21-14(20-11)27(2,24)25/h3-8H,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137302124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).