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

C28H29N3O3 — CID 2947114

IUPAC1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(Cc3ccc(C(C)C)cc3)C2=O)c1
InChIInChI=1S/C28H29N3O3/c1-19(2)23-9-7-22(8-10-23)18-28(14-11-21-12-15-29-16-13-21)25(32)30-27(34)31(26(28)33)24-6-4-5-20(3)17-24/h4-10,12-13,15-17,19H,11,14,18H2,1-3H3,(H,30,32,34)
InChIKeyXFHDVVWNUSTHRL-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.96
Rot. Bonds7

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

1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2947114) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2947114
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(Cc3ccc(C(C)C)cc3)C2=O)c1
InChIInChI=1S/C28H29N3O3/c1-19(2)23-9-7-22(8-10-23)18-28(14-11-21-12-15-29-16-13-21)25(32)30-27(34)31(26(28)33)24-6-4-5-20(3)17-24/h4-10,12-13,15-17,19H,11,14,18H2,1-3H3,(H,30,32,34)
InChIKeyXFHDVVWNUSTHRL-UHFFFAOYSA-N
XLogP4.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-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 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2947114) is 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(Cc3ccc(C(C)C)cc3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XFHDVVWNUSTHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19(2)23-9-7-22(8-10-23)18-28(14-11-21-12-15-29-16-13-21)25(32)30-27(34)31(26(28)33)24-6-4-5-20(3)17-24/h4-10,12-13,15-17,19H,11,14,18H2,1-3H3,(H,30,32,34).
What are the key properties of 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 455.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2947114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).