1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one

C22H19N5O3 — CID 121250012

IUPAC1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one
SMILESCc1ccc(-n2ccn(-c3cccc(-c4ccnc(N)c4[N+](=O)[O-])c3C)c2=O)cc1
InChIInChI=1S/C22H19N5O3/c1-14-6-8-16(9-7-14)25-12-13-26(22(25)28)19-5-3-4-17(15(19)2)18-10-11-24-21(23)20(18)27(29)30/h3-13H,1-2H3,(H2,23,24)
InChIKeyPQWCFXZKPWHXHK-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.80
Rot. Bonds4

About 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one

1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one (PubChem CID 121250012) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one.

Molecular Properties

Compound Name1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one
PubChem CID121250012
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one
SMILESCc1ccc(-n2ccn(-c3cccc(-c4ccnc(N)c4[N+](=O)[O-])c3C)c2=O)cc1
InChIInChI=1S/C22H19N5O3/c1-14-6-8-16(9-7-14)25-12-13-26(22(25)28)19-5-3-4-17(15(19)2)18-10-11-24-21(23)20(18)27(29)30/h3-13H,1-2H3,(H2,23,24)
InChIKeyPQWCFXZKPWHXHK-UHFFFAOYSA-N
XLogP3.80
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one?
The IUPAC name of 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one (CID 121250012) is 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one.
What is the SMILES notation for 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one?
The canonical SMILES for 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one is Cc1ccc(-n2ccn(-c3cccc(-c4ccnc(N)c4[N+](=O)[O-])c3C)c2=O)cc1.
What is the InChIKey of 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one?
The InChIKey is PQWCFXZKPWHXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-6-8-16(9-7-14)25-12-13-26(22(25)28)19-5-3-4-17(15(19)2)18-10-11-24-21(23)20(18)27(29)30/h3-13H,1-2H3,(H2,23,24).
What are the key properties of 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one?
1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one has a molecular weight of 401.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-3-nitro-4-pyridinyl)-2-methylphenyl]-3-(4-methylphenyl)imidazol-2-one is sourced from PubChem (CID 121250012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).