N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

C20H26N6O3S — CID 122328631

IUPACN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(-n3cnc(C)c3C)ncn2)c(C)c1C
InChIInChI=1S/C20H26N6O3S/c1-13-14(2)18(7-6-17(13)29-5)30(27,28)25-9-8-21-19-10-20(23-11-22-19)26-12-24-15(3)16(26)4/h6-7,10-12,25H,8-9H2,1-5H3,(H,21,22,23)
InChIKeyVONVBGYSQXJTPF-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.29
Rot. Bonds8

About N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (PubChem CID 122328631) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
PubChem CID122328631
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(-n3cnc(C)c3C)ncn2)c(C)c1C
InChIInChI=1S/C20H26N6O3S/c1-13-14(2)18(7-6-17(13)29-5)30(27,28)25-9-8-21-19-10-20(23-11-22-19)26-12-24-15(3)16(26)4/h6-7,10-12,25H,8-9H2,1-5H3,(H,21,22,23)
InChIKeyVONVBGYSQXJTPF-UHFFFAOYSA-N
XLogP2.29
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.29
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]-2-methoxybenzenesulfonamide
CID 122328888
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]-4-phenylbenzenesulfonamide
CID 122328620
4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328610
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
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122328858
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122328734
2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328514
5-fluoro-2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328448
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122313487

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (CID 122328631) is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2cc(-n3cnc(C)c3C)ncn2)c(C)c1C.
What is the InChIKey of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The InChIKey is VONVBGYSQXJTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-13-14(2)18(7-6-17(13)29-5)30(27,28)25-9-8-21-19-10-20(23-11-22-19)26-12-24-15(3)16(26)4/h6-7,10-12,25H,8-9H2,1-5H3,(H,21,22,23).
What are the key properties of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 2.29, 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]-4-methoxy-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 122328631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).