2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione

C31H36N2O2 — CID 102224555

IUPAC2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C2Cc2ccccc2)c(C)c1
InChIInChI=1S/C31H36N2O2/c1-19-14-21(3)27(22(4)15-19)32-26(18-25-12-10-9-11-13-25)33(30(35)31(7,8)29(32)34)28-23(5)16-20(2)17-24(28)6/h9-17,26H,18H2,1-8H3
InChIKeyDRTNQCJXMAIOMO-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.51
Rot. Bonds4

About 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione

2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione (PubChem CID 102224555) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
PubChem CID102224555
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C2Cc2ccccc2)c(C)c1
InChIInChI=1S/C31H36N2O2/c1-19-14-21(3)27(22(4)15-19)32-26(18-25-12-10-9-11-13-25)33(30(35)31(7,8)29(32)34)28-23(5)16-20(2)17-24(28)6/h9-17,26H,18H2,1-8H3
InChIKeyDRTNQCJXMAIOMO-UHFFFAOYSA-N
XLogP6.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione?
The IUPAC name of 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione (CID 102224555) is 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione is Cc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C2Cc2ccccc2)c(C)c1.
What is the InChIKey of 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione?
The InChIKey is DRTNQCJXMAIOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-19-14-21(3)27(22(4)15-19)32-26(18-25-12-10-9-11-13-25)33(30(35)31(7,8)29(32)34)28-23(5)16-20(2)17-24(28)6/h9-17,26H,18H2,1-8H3.
What are the key properties of 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione?
2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione has a molecular weight of 468.64 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 102224555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).