1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione

C26H26N4O6 — CID 121308880

IUPAC1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCC(CCCN1C(=O)CC(=O)N(c2ccccc2)C1=O)CN1C(=O)CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H26N4O6/c1-18(17-28-22(32)16-24(34)30(26(28)36)20-12-6-3-7-13-20)9-8-14-27-21(31)15-23(33)29(25(27)35)19-10-4-2-5-11-19/h2-7,10-13,18H,8-9,14-17H2,1H3
InChIKeyTXWGSBWXLWPENP-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.17
Rot. Bonds8

About 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione

1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 121308880) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID121308880
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCC(CCCN1C(=O)CC(=O)N(c2ccccc2)C1=O)CN1C(=O)CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H26N4O6/c1-18(17-28-22(32)16-24(34)30(26(28)36)20-12-6-3-7-13-20)9-8-14-27-21(31)15-23(33)29(25(27)35)19-10-4-2-5-11-19/h2-7,10-13,18H,8-9,14-17H2,1H3
InChIKeyTXWGSBWXLWPENP-UHFFFAOYSA-N
XLogP3.17
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione (CID 121308880) is 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione is CC(CCCN1C(=O)CC(=O)N(c2ccccc2)C1=O)CN1C(=O)CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is TXWGSBWXLWPENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-18(17-28-22(32)16-24(34)30(26(28)36)20-12-6-3-7-13-20)9-8-14-27-21(31)15-23(33)29(25(27)35)19-10-4-2-5-11-19/h2-7,10-13,18H,8-9,14-17H2,1H3.
What are the key properties of 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione?
1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 490.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 121308880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).