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

C22H18N4O3 — CID 11531131

IUPAC2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N
InChIInChI=1S/C22H18N4O3/c1-26-20(27)22(25-21(26)23,17-7-8-18-19(11-17)29-13-28-18)16-6-2-4-14(10-16)15-5-3-9-24-12-15/h2-12H,13H2,1H3,(H2,23,25)
InChIKeyXEGBNTCEGJZIPQ-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.51
Rot. Bonds3

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

2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (PubChem CID 11531131) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
PubChem CID11531131
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N
InChIInChI=1S/C22H18N4O3/c1-26-20(27)22(25-21(26)23,17-7-8-18-19(11-17)29-13-28-18)16-6-2-4-14(10-16)15-5-3-9-24-12-15/h2-12H,13H2,1H3,(H2,23,25)
InChIKeyXEGBNTCEGJZIPQ-UHFFFAOYSA-N
XLogP2.51
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (CID 11531131) is 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N.
What is the InChIKey of 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The InChIKey is XEGBNTCEGJZIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-26-20(27)22(25-21(26)23,17-7-8-18-19(11-17)29-13-28-18)16-6-2-4-14(10-16)15-5-3-9-24-12-15/h2-12H,13H2,1H3,(H2,23,25).
What are the key properties of 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one has a molecular weight of 386.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is sourced from PubChem (CID 11531131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).