2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C21H31N7O4S — CID 55475050

IUPAC2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(N)c(N(C)Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N7O4S/c1-6-8-11-28-19(22)18(20(29)24-21(28)30)26(5)13-17-23-15-12-14(33(31,32)25(3)4)9-10-16(15)27(17)7-2/h9-10,12H,6-8,11,13,22H2,1-5H3,(H,24,29,30)
InChIKeyTUWRIAZOTCKHHQ-UHFFFAOYSA-N
MW477.59 g/mol
LogP1.18
Rot. Bonds9

About 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 55475050) has the molecular formula C21H31N7O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID55475050
Molecular FormulaC21H31N7O4S
Molecular Weight477.59 g/mol
Exact Mass477.22
IUPAC Name2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(N)c(N(C)Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N7O4S/c1-6-8-11-28-19(22)18(20(29)24-21(28)30)26(5)13-17-23-15-12-14(33(31,32)25(3)4)9-10-16(15)27(17)7-2/h9-10,12H,6-8,11,13,22H2,1-5H3,(H,24,29,30)
InChIKeyTUWRIAZOTCKHHQ-UHFFFAOYSA-N
XLogP1.18
TPSA139.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 55475050) is 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCCCn1c(N)c(N(C)Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is TUWRIAZOTCKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O4S/c1-6-8-11-28-19(22)18(20(29)24-21(28)30)26(5)13-17-23-15-12-14(33(31,32)25(3)4)9-10-16(15)27(17)7-2/h9-10,12H,6-8,11,13,22H2,1-5H3,(H,24,29,30).
What are the key properties of 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 477.59 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55475050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).