N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide

C25H26N6O3S — CID 156569964

IUPACN-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESC=Cn1c(OC)nc(-c2ccccc2)c1-c1ccnc(NCCNS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C25H26N6O3S/c1-4-31-23(22(30-25(31)34-3)19-8-6-5-7-9-19)21-14-15-26-24(29-21)27-16-17-28-35(32,33)20-12-10-18(2)11-13-20/h4-15,28H,1,16-17H2,2-3H3,(H,26,27,29)
InChIKeyXBFBQKRGGYTJEX-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.82
Rot. Bonds10

About N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide

N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 156569964) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID156569964
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESC=Cn1c(OC)nc(-c2ccccc2)c1-c1ccnc(NCCNS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C25H26N6O3S/c1-4-31-23(22(30-25(31)34-3)19-8-6-5-7-9-19)21-14-15-26-24(29-21)27-16-17-28-35(32,33)20-12-10-18(2)11-13-20/h4-15,28H,1,16-17H2,2-3H3,(H,26,27,29)
InChIKeyXBFBQKRGGYTJEX-UHFFFAOYSA-N
XLogP3.82
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.82
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

4-methyl-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607155
4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 145437326
2-methoxy-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 175690576
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 138607208
4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 139308300
N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide
CID 138607182
N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 155816162
4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 155927629
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162394863
N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
CID 170909423
N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 24825363
N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 146538895

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 156569964) is N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is C=Cn1c(OC)nc(-c2ccccc2)c1-c1ccnc(NCCNS(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is XBFBQKRGGYTJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-4-31-23(22(30-25(31)34-3)19-8-6-5-7-9-19)21-14-15-26-24(29-21)27-16-17-28-35(32,33)20-12-10-18(2)11-13-20/h4-15,28H,1,16-17H2,2-3H3,(H,26,27,29).
What are the key properties of N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-ethenyl-2-methoxy-5-phenylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 156569964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).