N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide

C18H26N8O2S — CID 122328885

IUPACN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)c3cn(C)c(C(C)C)n3)ncn2)c1C
InChIInChI=1S/C18H26N8O2S/c1-12(2)18-24-17(9-25(18)5)29(27,28)23-7-6-19-15-8-16(21-10-20-15)26-11-22-13(3)14(26)4/h8-12,23H,6-7H2,1-5H3,(H,19,20,21)
InChIKeyWYULETRDRDSPCG-UHFFFAOYSA-N
MW418.53 g/mol
LogP1.53
Rot. Bonds8

About N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide (PubChem CID 122328885) has the molecular formula C18H26N8O2S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
PubChem CID122328885
Molecular FormulaC18H26N8O2S
Molecular Weight418.53 g/mol
Exact Mass418.19
IUPAC NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)c3cn(C)c(C(C)C)n3)ncn2)c1C
InChIInChI=1S/C18H26N8O2S/c1-12(2)18-24-17(9-25(18)5)29(27,28)23-7-6-19-15-8-16(21-10-20-15)26-11-22-13(3)14(26)4/h8-12,23H,6-7H2,1-5H3,(H,19,20,21)
InChIKeyWYULETRDRDSPCG-UHFFFAOYSA-N
XLogP1.53
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide (CID 122328885) is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide is Cc1ncn(-c2cc(NCCNS(=O)(=O)c3cn(C)c(C(C)C)n3)ncn2)c1C.
What is the InChIKey of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The InChIKey is WYULETRDRDSPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O2S/c1-12(2)18-24-17(9-25(18)5)29(27,28)23-7-6-19-15-8-16(21-10-20-15)26-11-22-13(3)14(26)4/h8-12,23H,6-7H2,1-5H3,(H,19,20,21).
What are the key properties of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide has a molecular weight of 418.53 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 122328885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).