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

C19H16N2O4 — CID 2193756

IUPAC1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)N(C)C1=O
InChIInChI=1S/C19H16N2O4/c1-20-17(22)16(18(23)21(2)19(20)24)15-11-7-3-5-9-13(11)25-14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3
InChIKeyKKAHMQFUFLHHLI-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.59
Rot. Bonds1

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

1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 2193756) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione
PubChem CID2193756
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)N(C)C1=O
InChIInChI=1S/C19H16N2O4/c1-20-17(22)16(18(23)21(2)19(20)24)15-11-7-3-5-9-13(11)25-14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3
InChIKeyKKAHMQFUFLHHLI-UHFFFAOYSA-N
XLogP2.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-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-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione (CID 2193756) is 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KKAHMQFUFLHHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-20-17(22)16(18(23)21(2)19(20)24)15-11-7-3-5-9-13(11)25-14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 336.35 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(9H-xanthen-9-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2193756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).