2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C20H27FN6O5S — CID 54677502

IUPAC2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1CCN(S(=O)(=O)N(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C20H27FN6O5S/c1-24(2)33(31,32)27-10-9-25(3)15(12-27)18-23-16(17(28)20(30)26(18)4)19(29)22-11-13-5-7-14(21)8-6-13/h5-8,15,28H,9-12H2,1-4H3,(H,22,29)
InChIKeyVLXQXSPUFLVMKN-UHFFFAOYSA-N
MW482.54 g/mol
LogP-0.35
Rot. Bonds6

About 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677502) has the molecular formula C20H27FN6O5S and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677502
Molecular FormulaC20H27FN6O5S
Molecular Weight482.54 g/mol
Exact Mass482.17
IUPAC Name2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1CCN(S(=O)(=O)N(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C20H27FN6O5S/c1-24(2)33(31,32)27-10-9-25(3)15(12-27)18-23-16(17(28)20(30)26(18)4)19(29)22-11-13-5-7-14(21)8-6-13/h5-8,15,28H,9-12H2,1-4H3,(H,22,29)
InChIKeyVLXQXSPUFLVMKN-UHFFFAOYSA-N
XLogP-0.35
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677502) is 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CN1CCN(S(=O)(=O)N(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is VLXQXSPUFLVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O5S/c1-24(2)33(31,32)27-10-9-25(3)15(12-27)18-23-16(17(28)20(30)26(18)4)19(29)22-11-13-5-7-14(21)8-6-13/h5-8,15,28H,9-12H2,1-4H3,(H,22,29).
What are the key properties of 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 482.54 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).