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

C25H23N3O4 — CID 1398560

IUPAC5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C25H23N3O4/c29-22-25(23(30)28-24(31)27-22,13-10-18-11-14-26-15-12-18)16-19-6-8-21(9-7-19)32-17-20-4-2-1-3-5-20/h1-9,11-12,14-15H,10,13,16-17H2,(H2,27,28,29,30,31)
InChIKeyMUONSNLIQQJNDJ-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.19
Rot. Bonds8

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

5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1398560) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID1398560
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C25H23N3O4/c29-22-25(23(30)28-24(31)27-22,13-10-18-11-14-26-15-12-18)16-19-6-8-21(9-7-19)32-17-20-4-2-1-3-5-20/h1-9,11-12,14-15H,10,13,16-17H2,(H2,27,28,29,30,31)
InChIKeyMUONSNLIQQJNDJ-UHFFFAOYSA-N
XLogP3.19
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 1398560) is 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CCc2ccncc2)(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MUONSNLIQQJNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-22-25(23(30)28-24(31)27-22,13-10-18-11-14-26-15-12-18)16-19-6-8-21(9-7-19)32-17-20-4-2-1-3-5-20/h1-9,11-12,14-15H,10,13,16-17H2,(H2,27,28,29,30,31).
What are the key properties of 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 429.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylmethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1398560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).