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

C19H23FN4O6S — CID 136629103

IUPACN-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)[nH]c(=O)c1CO
InChIInChI=1S/C19H23FN4O6S/c1-24(2)31(28,29)15-7-13(20)4-3-11(15)8-21-19(27)16-14(9-25)18(26)23-17(22-16)12-5-6-30-10-12/h3-4,7,12,25H,5-6,8-10H2,1-2H3,(H,21,27)(H,22,23,26)
InChIKeyOYCLQDVDUJOIRO-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.09
Rot. Bonds7

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

N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide (PubChem CID 136629103) 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-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide
PubChem CID136629103
Molecular FormulaC19H23FN4O6S
Molecular Weight454.48 g/mol
Exact Mass454.13
IUPAC NameN-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)[nH]c(=O)c1CO
InChIInChI=1S/C19H23FN4O6S/c1-24(2)31(28,29)15-7-13(20)4-3-11(15)8-21-19(27)16-14(9-25)18(26)23-17(22-16)12-5-6-30-10-12/h3-4,7,12,25H,5-6,8-10H2,1-2H3,(H,21,27)(H,22,23,26)
InChIKeyOYCLQDVDUJOIRO-UHFFFAOYSA-N
XLogP0.09
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136652987
N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-(4-methylmorpholin-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136610821
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748220
5-fluoro-N-methyl-2-(methylaminomethyl)-N-(oxan-4-yl)benzenesulfonamide
CID 102920403
7-fluoro-3-[[[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
CID 126440791
7-fluoro-3-[[[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
CID 119067930
4-(hydroxymethyl)-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 137264745
2-(oxolan-3-yl)-5-(propylaminomethyl)-1H-pyrimidin-6-one
CID 114206270
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 18140560
5-fluoro-2-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide
CID 102919775
2-(cyanomethyl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 58126992
N-(cyclobutylmethyl)-5-fluoro-N-methyl-2-(methylaminomethyl)benzenesulfonamide
CID 102920747

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide (CID 136629103) is N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide is CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)[nH]c(=O)c1CO.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide?
The InChIKey is OYCLQDVDUJOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O6S/c1-24(2)31(28,29)15-7-13(20)4-3-11(15)8-21-19(27)16-14(9-25)18(26)23-17(22-16)12-5-6-30-10-12/h3-4,7,12,25H,5-6,8-10H2,1-2H3,(H,21,27)(H,22,23,26).
What are the key properties of N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide?
N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136629103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).