2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

C26H28N4O3 — CID 11510567

IUPAC2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIInChI=1S/C26H28N4O3/c1-4-5-14-33-23-16-21(11-12-22(23)32-3)26(24(31)30(2)25(27)29-26)20-10-6-8-18(15-20)19-9-7-13-28-17-19/h6-13,15-17H,4-5,14H2,1-3H3,(H2,27,29)
InChIKeyYGOMBZILOXVUMF-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.97
Rot. Bonds8

About 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (PubChem CID 11510567) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
PubChem CID11510567
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESCCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIInChI=1S/C26H28N4O3/c1-4-5-14-33-23-16-21(11-12-22(23)32-3)26(24(31)30(2)25(27)29-26)20-10-6-8-18(15-20)19-9-7-13-28-17-19/h6-13,15-17H,4-5,14H2,1-3H3,(H2,27,29)
InChIKeyYGOMBZILOXVUMF-UHFFFAOYSA-N
XLogP3.97
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (CID 11510567) is 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is CCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC.
What is the InChIKey of 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The InChIKey is YGOMBZILOXVUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-4-5-14-33-23-16-21(11-12-22(23)32-3)26(24(31)30(2)25(27)29-26)20-10-6-8-18(15-20)19-9-7-13-28-17-19/h6-13,15-17H,4-5,14H2,1-3H3,(H2,27,29).
What are the key properties of 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one has a molecular weight of 444.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is sourced from PubChem (CID 11510567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).