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

C17H18F3N3O4S2 — CID 137162819

IUPAC2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(S(C)(=O)=O)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O4S2/c1-9(2)14(10-4-6-11(7-5-10)28-17(18,19)20)23-15(25)12-8-13(24)22-16(21-12)29(3,26)27/h4-9,14H,1-3H3,(H,23,25)(H,21,22,24)/t14-/m1/s1
InChIKeyDRXAZWFWERQCDT-CQSZACIVSA-N
MW449.48 g/mol
LogP2.91
Rot. Bonds6

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

2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137162819) has the molecular formula C17H18F3N3O4S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137162819
Molecular FormulaC17H18F3N3O4S2
Molecular Weight449.48 g/mol
Exact Mass449.07
IUPAC Name2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(S(C)(=O)=O)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O4S2/c1-9(2)14(10-4-6-11(7-5-10)28-17(18,19)20)23-15(25)12-8-13(24)22-16(21-12)29(3,26)27/h4-9,14H,1-3H3,(H,23,25)(H,21,22,24)/t14-/m1/s1
InChIKeyDRXAZWFWERQCDT-CQSZACIVSA-N
XLogP2.91
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137162819) is 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(S(C)(=O)=O)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is DRXAZWFWERQCDT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F3N3O4S2/c1-9(2)14(10-4-6-11(7-5-10)28-17(18,19)20)23-15(25)12-8-13(24)22-16(21-12)29(3,26)27/h4-9,14H,1-3H3,(H,23,25)(H,21,22,24)/t14-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137162819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).