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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Related Compounds

2-fluoro-N-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
CID 171802453
1-methyl-N-(2-(2-(pyrimidin-2-yl)-1H-imidazol-1-yl)ethyl)-1H-imidazole-4-sulfonamide
CID 90589110
N-(2-tert-butylpyrimidin-4-yl)-1-propan-2-ylimidazole-4-sulfonamide
CID 91661417
6-Methyl-2-[2-methyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyrimidin-4-amine
CID 102604163
4-Methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidine
CID 110103734
N-(1-((2-isopropyl-1-methyl-1H-imidazol-4-yl)sulfonyl)azetidin-3-yl)pyrimidin-2-amine
CID 121187690
1,2-dimethyl-N-(2-(2-(pyrazin-2-yl)-1H-imidazol-1-yl)ethyl)-1H-imidazole-4-sulfonamide
CID 122243783
N-(2-((6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 122289781
N-(2-((6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)-1-ethyl-2-methyl-1H-imidazole-4-sulfonamide
CID 122289787
N-(2-((6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)-2-isopropyl-1-methyl-1H-imidazole-4-sulfonamide
CID 122289797
1-methyl-N-(2-((2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)-1H-imidazole-4-sulfonamide
CID 122290022
1-isopropyl-N-(2-((2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)-1H-imidazole-4-sulfonamide
CID 122290033

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).