5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C27H27N3O5 — CID 2947200

IUPAC5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1
InChIInChI=1S/C27H27N3O5/c1-18-5-4-6-21(15-18)30-25(32)27(24(31)29-26(30)33,12-9-19-10-13-28-14-11-19)17-20-7-8-22(34-2)16-23(20)35-3/h4-8,10-11,13-16H,9,12,17H2,1-3H3,(H,29,31,33)
InChIKeyCTRWHOLXILNZCG-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.85
Rot. Bonds8

About 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2947200) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2947200
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1
InChIInChI=1S/C27H27N3O5/c1-18-5-4-6-21(15-18)30-25(32)27(24(31)29-26(30)33,12-9-19-10-13-28-14-11-19)17-20-7-8-22(34-2)16-23(20)35-3/h4-8,10-11,13-16H,9,12,17H2,1-3H3,(H,29,31,33)
InChIKeyCTRWHOLXILNZCG-UHFFFAOYSA-N
XLogP3.85
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione 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 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2947200) is 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CTRWHOLXILNZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18-5-4-6-21(15-18)30-25(32)27(24(31)29-26(30)33,12-9-19-10-13-28-14-11-19)17-20-7-8-22(34-2)16-23(20)35-3/h4-8,10-11,13-16H,9,12,17H2,1-3H3,(H,29,31,33).
What are the key properties of 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 473.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2947200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).