1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione

C27H36N6O6 — CID 19009922

IUPAC1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NC1CCCCC1Cn1c(=O)n(CC2CCCCC2N=C=O)c(=O)n(CC2CCCCC2N=C=O)c1=O
InChIInChI=1S/C27H36N6O6/c34-16-28-22-10-4-1-7-19(22)13-31-25(37)32(14-20-8-2-5-11-23(20)29-17-35)27(39)33(26(31)38)15-21-9-3-6-12-24(21)30-18-36/h19-24H,1-15H2
InChIKeyPEYUHBUEKVUKRF-UHFFFAOYSA-N
MW540.62 g/mol
LogP1.86
Rot. Bonds9

About 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 19009922) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID19009922
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NC1CCCCC1Cn1c(=O)n(CC2CCCCC2N=C=O)c(=O)n(CC2CCCCC2N=C=O)c1=O
InChIInChI=1S/C27H36N6O6/c34-16-28-22-10-4-1-7-19(22)13-31-25(37)32(14-20-8-2-5-11-23(20)29-17-35)27(39)33(26(31)38)15-21-9-3-6-12-24(21)30-18-36/h19-24H,1-15H2
InChIKeyPEYUHBUEKVUKRF-UHFFFAOYSA-N
XLogP1.86
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 19009922) is 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione is O=C=NC1CCCCC1Cn1c(=O)n(CC2CCCCC2N=C=O)c(=O)n(CC2CCCCC2N=C=O)c1=O.
What is the InChIKey of 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PEYUHBUEKVUKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c34-16-28-22-10-4-1-7-19(22)13-31-25(37)32(14-20-8-2-5-11-23(20)29-17-35)27(39)33(26(31)38)15-21-9-3-6-12-24(21)30-18-36/h19-24H,1-15H2.
What are the key properties of 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 540.62 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 19009922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).