1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione

C26H22N2O2 — CID 118341663

IUPAC1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cc2)C(=O)CC1(C)c1ccccc1
InChIInChI=1S/C26H22N2O2/c1-26(22-11-7-4-8-12-22)19-24(29)28(25(30)27(26)2)23-17-15-21(16-18-23)14-13-20-9-5-3-6-10-20/h3-12,15-18H,19H2,1-2H3
InChIKeySNWIHRQNEADVMC-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.79
Rot. Bonds2

About 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione

1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione (PubChem CID 118341663) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione
PubChem CID118341663
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cc2)C(=O)CC1(C)c1ccccc1
InChIInChI=1S/C26H22N2O2/c1-26(22-11-7-4-8-12-22)19-24(29)28(25(30)27(26)2)23-17-15-21(16-18-23)14-13-20-9-5-3-6-10-20/h3-12,15-18H,19H2,1-2H3
InChIKeySNWIHRQNEADVMC-UHFFFAOYSA-N
XLogP4.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione (CID 118341663) is 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione is CN1C(=O)N(c2ccc(C#Cc3ccccc3)cc2)C(=O)CC1(C)c1ccccc1.
What is the InChIKey of 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is SNWIHRQNEADVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-26(22-11-7-4-8-12-22)19-24(29)28(25(30)27(26)2)23-17-15-21(16-18-23)14-13-20-9-5-3-6-10-20/h3-12,15-18H,19H2,1-2H3.
What are the key properties of 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione?
1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 394.47 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-6-phenyl-3-[4-(2-phenylethynyl)phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 118341663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).