1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione

C22H28N2O3 — CID 12949

IUPAC1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(c2ccccc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H28N2O3/c25-20-19(16-10-4-1-5-11-16)21(26)24(18-14-8-3-9-15-18)22(27)23(20)17-12-6-2-7-13-17/h1,4-5,10-11,17-19H,2-3,6-9,12-15H2
InChIKeyVHHKYYKWQDTBFM-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.23
Rot. Bonds3

About 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione

1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 12949) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID12949
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(c2ccccc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H28N2O3/c25-20-19(16-10-4-1-5-11-16)21(26)24(18-14-8-3-9-15-18)22(27)23(20)17-12-6-2-7-13-17/h1,4-5,10-11,17-19H,2-3,6-9,12-15H2
InChIKeyVHHKYYKWQDTBFM-UHFFFAOYSA-N
XLogP4.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione (CID 12949) is 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione is O=C1C(c2ccccc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VHHKYYKWQDTBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-20-19(16-10-4-1-5-11-16)21(26)24(18-14-8-3-9-15-18)22(27)23(20)17-12-6-2-7-13-17/h1,4-5,10-11,17-19H,2-3,6-9,12-15H2.
What are the key properties of 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione?
1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 368.48 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).