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

C21H23N3O4 — CID 1396628

IUPAC5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-14(2)28-17-5-3-16(4-6-17)13-21(10-7-15-8-11-22-12-9-15)18(25)23-20(27)24-19(21)26/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyNABUEHHRPLWHLS-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.40
Rot. Bonds7

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

5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1396628) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID1396628
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)Oc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-14(2)28-17-5-3-16(4-6-17)13-21(10-7-15-8-11-22-12-9-15)18(25)23-20(27)24-19(21)26/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyNABUEHHRPLWHLS-UHFFFAOYSA-N
XLogP2.40
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-propan-2-yloxyphenyl)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 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 1396628) is 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is CC(C)Oc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NABUEHHRPLWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(2)28-17-5-3-16(4-6-17)13-21(10-7-15-8-11-22-12-9-15)18(25)23-20(27)24-19(21)26/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 381.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1396628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).