N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

C19H23FN4O6S — CID 54751386

IUPACN-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIInChI=1S/C19H23FN4O6S/c1-23(2)31(28,29)14-8-13(20)5-4-11(14)9-21-18(26)15-16(25)19(27)24(3)17(22-15)12-6-7-30-10-12/h4-5,8,12,25H,6-7,9-10H2,1-3H3,(H,21,26)
InChIKeyFSMARROOKZZWJX-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.31
Rot. Bonds6

About N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 54751386) has the molecular formula C19H23FN4O6S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
PubChem CID54751386
Molecular FormulaC19H23FN4O6S
Molecular Weight454.48 g/mol
Exact Mass454.13
IUPAC NameN-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIInChI=1S/C19H23FN4O6S/c1-23(2)31(28,29)14-8-13(20)5-4-11(14)9-21-18(26)15-16(25)19(27)24(3)17(22-15)12-6-7-30-10-12/h4-5,8,12,25H,6-7,9-10H2,1-3H3,(H,21,26)
InChIKeyFSMARROOKZZWJX-UHFFFAOYSA-N
XLogP0.31
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (CID 54751386) is N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is FSMARROOKZZWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O6S/c1-23(2)31(28,29)14-8-13(20)5-4-11(14)9-21-18(26)15-16(25)19(27)24(3)17(22-15)12-6-7-30-10-12/h4-5,8,12,25H,6-7,9-10H2,1-3H3,(H,21,26).
What are the key properties of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 54751386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).