1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile

C20H18N4O3 — CID 137262413

IUPAC1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile
SMILESCN1C(=O)C(C#N)/C(=N\Cc2ccccc2Oc2ccccc2)N(C)C1=O
InChIInChI=1S/C20H18N4O3/c1-23-18(16(12-21)19(25)24(2)20(23)26)22-13-14-8-6-7-11-17(14)27-15-9-4-3-5-10-15/h3-11,16H,13H2,1-2H3/b22-18+
InChIKeyHBMAYIAGGZUVNO-RELWKKBWSA-N
MW362.39 g/mol
LogP3.04
Rot. Bonds4

About 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile (PubChem CID 137262413) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile
PubChem CID137262413
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile
SMILESCN1C(=O)C(C#N)/C(=N\Cc2ccccc2Oc2ccccc2)N(C)C1=O
InChIInChI=1S/C20H18N4O3/c1-23-18(16(12-21)19(25)24(2)20(23)26)22-13-14-8-6-7-11-17(14)27-15-9-4-3-5-10-15/h3-11,16H,13H2,1-2H3/b22-18+
InChIKeyHBMAYIAGGZUVNO-RELWKKBWSA-N
XLogP3.04
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile 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-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile (CID 137262413) is 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile is CN1C(=O)C(C#N)/C(=N\Cc2ccccc2Oc2ccccc2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile?
The InChIKey is HBMAYIAGGZUVNO-RELWKKBWSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-23-18(16(12-21)19(25)24(2)20(23)26)22-13-14-8-6-7-11-17(14)27-15-9-4-3-5-10-15/h3-11,16H,13H2,1-2H3/b22-18+.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile has a molecular weight of 362.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 137262413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).