[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate

C24H23ClN4O4S — CID 91548665

IUPAC[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate
SMILESCc1cc(C2(c3c(OS(C)(=O)=O)cc(Cl)cc3-c3ccccc3)N=C(N)N(C)C2=O)cc(C)n1
InChIInChI=1S/C24H23ClN4O4S/c1-14-10-17(11-15(2)27-14)24(22(30)29(3)23(26)28-24)21-19(16-8-6-5-7-9-16)12-18(25)13-20(21)33-34(4,31)32/h5-13H,1-4H3,(H2,26,28)
InChIKeyOJYBOIHIBJSKEF-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.39
Rot. Bonds5

About [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate

[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate (PubChem CID 91548665) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate
PubChem CID91548665
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate
SMILESCc1cc(C2(c3c(OS(C)(=O)=O)cc(Cl)cc3-c3ccccc3)N=C(N)N(C)C2=O)cc(C)n1
InChIInChI=1S/C24H23ClN4O4S/c1-14-10-17(11-15(2)27-14)24(22(30)29(3)23(26)28-24)21-19(16-8-6-5-7-9-16)12-18(25)13-20(21)33-34(4,31)32/h5-13H,1-4H3,(H2,26,28)
InChIKeyOJYBOIHIBJSKEF-UHFFFAOYSA-N
XLogP3.39
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[5-[2-Amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 59763946
[3-[5-[2-Amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 59763974
[3-[5-[2-Amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 87747649
[2-[2-Amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-5-chloro-3-(2-fluorophenyl)phenyl] methanesulfonate
CID 90813239
[3-[5-[(4S)-2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
CID 143700889
[3-[3-[2-Amino-4-(2-chloro-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate
CID 59763949
[3-[3-[2-Amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate
CID 59763991
5'-[2-Amino-4-(2,6-diethylpyridin-4-yl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl]-5-chloro-2'-fluorobiphenyl-3-yl methanesulfonate hydrochloride
CID 86621737
5'-(2-Amino-1-methyl-4-(2-methylpyridin-4-yl)-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-5-chloro-2'-fluorobiphenyl-3-yl methanesulfonate hydrochloride
CID 86621739
3'-(2-Amino-4-(2-chloropyridin-4-yl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-5-chlorobiphenyl-3-yl methanesulfonate hydrochloride
CID 86621741
[3-[5-[2-Amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
CID 87747648
[3-[3-[2-Amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
CID 87748031

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate?
The IUPAC name of [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate (CID 91548665) is [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate.
What is the SMILES notation for [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate?
The canonical SMILES for [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate is Cc1cc(C2(c3c(OS(C)(=O)=O)cc(Cl)cc3-c3ccccc3)N=C(N)N(C)C2=O)cc(C)n1.
What is the InChIKey of [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate?
The InChIKey is OJYBOIHIBJSKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-14-10-17(11-15(2)27-14)24(22(30)29(3)23(26)28-24)21-19(16-8-6-5-7-9-16)12-18(25)13-20(21)33-34(4,31)32/h5-13H,1-4H3,(H2,26,28).
What are the key properties of [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate?
[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate has a molecular weight of 498.99 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate is sourced from PubChem (CID 91548665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).