N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide

C18H22N6O3S — CID 122328888

IUPACN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCNc1cc(-n2cnc(C)c2C)ncn1
InChIInChI=1S/C18H22N6O3S/c1-13-14(2)24(12-22-13)18-10-17(20-11-21-18)19-8-9-23-28(25,26)16-7-5-4-6-15(16)27-3/h4-7,10-12,23H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyQYMPYLZYOVHSAX-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.68
Rot. Bonds8

About N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide (PubChem CID 122328888) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
PubChem CID122328888
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCNc1cc(-n2cnc(C)c2C)ncn1
InChIInChI=1S/C18H22N6O3S/c1-13-14(2)24(12-22-13)18-10-17(20-11-21-18)19-8-9-23-28(25,26)16-7-5-4-6-15(16)27-3/h4-7,10-12,23H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyQYMPYLZYOVHSAX-UHFFFAOYSA-N
XLogP1.68
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122328631
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122328620
2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328514
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 70703791
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122328734
4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328610
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122328858
1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328843
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 122328885
5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328448
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenoxy)propanamide
CID 122328808
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide (CID 122328888) is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)NCCNc1cc(-n2cnc(C)c2C)ncn1.
What is the InChIKey of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is QYMPYLZYOVHSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-13-14(2)24(12-22-13)18-10-17(20-11-21-18)19-8-9-23-28(25,26)16-7-5-4-6-15(16)27-3/h4-7,10-12,23H,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide?
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 122328888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).