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

C25H22N4O5 — CID 27047114

IUPAC(5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)[C@](CCc3ccncc3)(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H22N4O5/c1-17-3-2-4-21(15-17)28-23(31)25(22(30)27-24(28)32,12-9-18-10-13-26-14-11-18)16-19-5-7-20(8-6-19)29(33)34/h2-8,10-11,13-15H,9,12,16H2,1H3,(H,27,30,32)/t25-/m0/s1
InChIKeyAKUSGWWYFQHBJF-VWLOTQADSA-N
MW458.47 g/mol
LogP3.74
Rot. Bonds7

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

(5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 27047114) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID27047114
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name(5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)[C@](CCc3ccncc3)(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H22N4O5/c1-17-3-2-4-21(15-17)28-23(31)25(22(30)27-24(28)32,12-9-18-10-13-26-14-11-18)16-19-5-7-20(8-6-19)29(33)34/h2-8,10-11,13-15H,9,12,16H2,1H3,(H,27,30,32)/t25-/m0/s1
InChIKeyAKUSGWWYFQHBJF-VWLOTQADSA-N
XLogP3.74
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)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 (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 27047114) is (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)[C@](CCc3ccncc3)(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AKUSGWWYFQHBJF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-17-3-2-4-21(15-17)28-23(31)25(22(30)27-24(28)32,12-9-18-10-13-26-14-11-18)16-19-5-7-20(8-6-19)29(33)34/h2-8,10-11,13-15H,9,12,16H2,1H3,(H,27,30,32)/t25-/m0/s1.
What are the key properties of (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 458.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 27047114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).