2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

C23H20N4O3 — CID 11654224

IUPAC2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N
InChIInChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
InChIKeyZREWWVASMZJDGY-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.55
Rot. Bonds3

About 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (PubChem CID 11654224) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
PubChem CID11654224
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N
InChIInChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
InChIKeyZREWWVASMZJDGY-UHFFFAOYSA-N
XLogP2.55
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (CID 11654224) is 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N.
What is the InChIKey of 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The InChIKey is ZREWWVASMZJDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26).
What are the key properties of 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one has a molecular weight of 400.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is sourced from PubChem (CID 11654224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).