ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H27N5O7S — CID 27909818

IUPACethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)NC(=O)NC1
InChIInChI=1S/C21H27N5O7S/c1-5-32-20(28)14-11-22-21(29)24-16(14)12-33-19(27)9-8-18-23-15-10-13(34(30,31)25(2)3)6-7-17(15)26(18)4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,22,24,29)
InChIKeyLMRCWNKJBJLJPJ-UHFFFAOYSA-N
MW493.54 g/mol
LogP0.43
Rot. Bonds9

About ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27909818) has the molecular formula C21H27N5O7S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27909818
Molecular FormulaC21H27N5O7S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Nameethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)NC(=O)NC1
InChIInChI=1S/C21H27N5O7S/c1-5-32-20(28)14-11-22-21(29)24-16(14)12-33-19(27)9-8-18-23-15-10-13(34(30,31)25(2)3)6-7-17(15)26(18)4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,22,24,29)
InChIKeyLMRCWNKJBJLJPJ-UHFFFAOYSA-N
XLogP0.43
TPSA148.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27909818) is ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)NC(=O)NC1.
What is the InChIKey of ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LMRCWNKJBJLJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S/c1-5-32-20(28)14-11-22-21(29)24-16(14)12-33-19(27)9-8-18-23-15-10-13(34(30,31)25(2)3)6-7-17(15)26(18)4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,22,24,29).
What are the key properties of ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27909818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).