5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C21H22N2O5 — CID 118723054

IUPAC5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)N(C)C1=O
InChIInChI=1S/C21H22N2O5/c1-21(2)9-12(24)16-14(10-21)28-13-8-6-5-7-11(13)15(16)17-18(25)22(3)20(27)23(4)19(17)26/h5-8,15,17H,9-10H2,1-4H3
InChIKeyFGWKIDHHNFRYAV-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.47
Rot. Bonds1

About 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 118723054) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID118723054
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)N(C)C1=O
InChIInChI=1S/C21H22N2O5/c1-21(2)9-12(24)16-14(10-21)28-13-8-6-5-7-11(13)15(16)17-18(25)22(3)20(27)23(4)19(17)26/h5-8,15,17H,9-10H2,1-4H3
InChIKeyFGWKIDHHNFRYAV-UHFFFAOYSA-N
XLogP2.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 118723054) is 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)N(C)C1=O.
What is the InChIKey of 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FGWKIDHHNFRYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-21(2)9-12(24)16-14(10-21)28-13-8-6-5-7-11(13)15(16)17-18(25)22(3)20(27)23(4)19(17)26/h5-8,15,17H,9-10H2,1-4H3.
What are the key properties of 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 382.42 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118723054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).