5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

C17H14N2O4 — CID 1836

IUPAC5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
InChIKeyRTBMLCLTYAPKIF-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.10
Rot. Bonds3

About 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1836) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1836
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
InChIKeyRTBMLCLTYAPKIF-UHFFFAOYSA-N
XLogP2.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1836) is 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RTBMLCLTYAPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22).
What are the key properties of 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 310.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).