5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione

C27H23N5O6 — CID 144772449

IUPAC5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)C1Cc1cccc(CC2C(=O)NC(=O)N(c3ccccc3)C2O)n1
InChIInChI=1S/C27H23N5O6/c33-22-20(24(35)31(26(37)29-22)18-10-3-1-4-11-18)14-16-8-7-9-17(28-16)15-21-23(34)30-27(38)32(25(21)36)19-12-5-2-6-13-19/h1-13,20-21,24,35H,14-15H2,(H,29,33,37)(H,30,34,38)
InChIKeyYVVYGIIHGYTQCG-UHFFFAOYSA-N
MW513.51 g/mol
LogP1.76
Rot. Bonds6

About 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione

5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 144772449) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID144772449
Molecular FormulaC27H23N5O6
Molecular Weight513.51 g/mol
Exact Mass513.16
IUPAC Name5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)C1Cc1cccc(CC2C(=O)NC(=O)N(c3ccccc3)C2O)n1
InChIInChI=1S/C27H23N5O6/c33-22-20(24(35)31(26(37)29-22)18-10-3-1-4-11-18)14-16-8-7-9-17(28-16)15-21-23(34)30-27(38)32(25(21)36)19-12-5-2-6-13-19/h1-13,20-21,24,35H,14-15H2,(H,29,33,37)(H,30,34,38)
InChIKeyYVVYGIIHGYTQCG-UHFFFAOYSA-N
XLogP1.76
TPSA149.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 144772449) is 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)C1Cc1cccc(CC2C(=O)NC(=O)N(c3ccccc3)C2O)n1.
What is the InChIKey of 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YVVYGIIHGYTQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O6/c33-22-20(24(35)31(26(37)29-22)18-10-3-1-4-11-18)14-16-8-7-9-17(28-16)15-21-23(34)30-27(38)32(25(21)36)19-12-5-2-6-13-19/h1-13,20-21,24,35H,14-15H2,(H,29,33,37)(H,30,34,38).
What are the key properties of 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 513.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(6-hydroxy-2,4-dioxo-1-phenyl-1,3-diazinan-5-yl)methyl]-2-pyridinyl]methyl]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 144772449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).