5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one

C20H20N4O3S — CID 74221984

IUPAC5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one
SMILESCN1C(=O)C(C)(Cc2ccc(S(C)(=O)=O)cc2)n2c(-c3cccnc3)cnc21
InChIInChI=1S/C20H20N4O3S/c1-20(11-14-6-8-16(9-7-14)28(3,26)27)18(25)23(2)19-22-13-17(24(19)20)15-5-4-10-21-12-15/h4-10,12-13H,11H2,1-3H3
InChIKeyZELIGTOTAQJRHY-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.28
Rot. Bonds4

About 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one

5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one (PubChem CID 74221984) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one
PubChem CID74221984
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one
SMILESCN1C(=O)C(C)(Cc2ccc(S(C)(=O)=O)cc2)n2c(-c3cccnc3)cnc21
InChIInChI=1S/C20H20N4O3S/c1-20(11-14-6-8-16(9-7-14)28(3,26)27)18(25)23(2)19-22-13-17(24(19)20)15-5-4-10-21-12-15/h4-10,12-13H,11H2,1-3H3
InChIKeyZELIGTOTAQJRHY-UHFFFAOYSA-N
XLogP2.28
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one?
The IUPAC name of 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one (CID 74221984) is 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one?
The canonical SMILES for 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one is CN1C(=O)C(C)(Cc2ccc(S(C)(=O)=O)cc2)n2c(-c3cccnc3)cnc21.
What is the InChIKey of 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one?
The InChIKey is ZELIGTOTAQJRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-20(11-14-6-8-16(9-7-14)28(3,26)27)18(25)23(2)19-22-13-17(24(19)20)15-5-4-10-21-12-15/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one?
5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one has a molecular weight of 396.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-5-[(4-methylsulfonylphenyl)methyl]-3-pyridin-3-ylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 74221984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).