Benzyl(methyl)isocyanurate

C27H27N3O3 — CID 12311677

IUPAC1,3,5-tris(2-phenylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC1=CC=C(C=C1)CCN2C(=O)N(C(=O)N(C2=O)CCC3=CC=CC=C3)CCC4=CC=CC=C4
InChIInChI=1S/C27H27N3O3/c31-25-28(19-16-22-10-4-1-5-11-22)26(32)30(21-18-24-14-8-3-9-15-24)27(33)29(25)20-17-23-12-6-2-7-13-23/h1-15H,16-21H2
InChIKeyPAMIQEQJXQPBTQ-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.20
Rot. Bonds9

About Benzyl(methyl)isocyanurate

Benzyl(methyl)isocyanurate (PubChem CID 12311677) has the molecular formula C27H27N3O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 1,3,5-tris(2-phenylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound NameBenzyl(methyl)isocyanurate
PubChem CID12311677
Molecular FormulaC27H27N3O3
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name1,3,5-tris(2-phenylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC1=CC=C(C=C1)CCN2C(=O)N(C(=O)N(C2=O)CCC3=CC=CC=C3)CCC4=CC=CC=C4
InChIInChI=1S/C27H27N3O3/c31-25-28(19-16-22-10-4-1-5-11-22)26(32)30(21-18-24-14-8-3-9-15-24)27(33)29(25)20-17-23-12-6-2-7-13-23/h1-15H,16-21H2
InChIKeyPAMIQEQJXQPBTQ-UHFFFAOYSA-N
XLogP5.20
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity549

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-Tribenzylhexahydro-1,3,5-triazine
CID 75685
1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanaminium, N,N,N',N',N'',N''-hexaethyl-2,4,6-trioxo-N,N',N''-tris(phenylmethyl)-, tribromide
CID 3076890
1,3-bis(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2187415
1,3-Bis(4-phenylbutyl)-1,3-diazinane-2,4,6-trione
CID 49805860
Tribenzyl isocyanurate
CID 11805
1-(2-phenylethyl)-3-(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 21307390
1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
CID 49805859
1-(2,2-Diphenylethyl)-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione
CID 52936336
1,3-Bis[2-(2-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 52937564
1,3-Bis[2-(3-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 52937666
1,3-Bis[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 52937667
1-Cyclohexyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 52937764

Frequently Asked Questions

What is the IUPAC name of Benzyl(methyl)isocyanurate?
The IUPAC name of Benzyl(methyl)isocyanurate (CID 12311677) is 1,3,5-tris(2-phenylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for Benzyl(methyl)isocyanurate?
The canonical SMILES for Benzyl(methyl)isocyanurate is C1=CC=C(C=C1)CCN2C(=O)N(C(=O)N(C2=O)CCC3=CC=CC=C3)CCC4=CC=CC=C4.
What is the InChIKey of Benzyl(methyl)isocyanurate?
The InChIKey is PAMIQEQJXQPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c31-25-28(19-16-22-10-4-1-5-11-22)26(32)30(21-18-24-14-8-3-9-15-24)27(33)29(25)20-17-23-12-6-2-7-13-23/h1-15H,16-21H2.
What are the key properties of Benzyl(methyl)isocyanurate?
Benzyl(methyl)isocyanurate has a molecular weight of 441.50 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl(methyl)isocyanurate is sourced from PubChem (CID 12311677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).