1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C15H16N2O5 — CID 6741042

IUPAC1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)C(=Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C15H16N2O5/c1-15(2,3)17-13(21)9(12(20)16-14(17)22)6-8-4-5-10(18)11(19)7-8/h4-7,18-19H,1-3H3,(H,16,20,22)
InChIKeyXPVZMONAPDABPL-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.36
Rot. Bonds1

About 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6741042) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6741042
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)C(=Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C15H16N2O5/c1-15(2,3)17-13(21)9(12(20)16-14(17)22)6-8-4-5-10(18)11(19)7-8/h4-7,18-19H,1-3H3,(H,16,20,22)
InChIKeyXPVZMONAPDABPL-UHFFFAOYSA-N
XLogP1.36
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-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

Related Compounds

(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5338147
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809515
1-tert-butyl-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1375989
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969
5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 6614915
(5Z)-1-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 18531630
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
(5Z)-1-tert-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 917060
1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 886551
(4E)-4-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253621
1-tert-butyl-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 794061

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6741042) is 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CC(C)(C)N1C(=O)NC(=O)C(=Cc2ccc(O)c(O)c2)C1=O.
What is the InChIKey of 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XPVZMONAPDABPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-15(2,3)17-13(21)9(12(20)16-14(17)22)6-8-4-5-10(18)11(19)7-8/h4-7,18-19H,1-3H3,(H,16,20,22).
What are the key properties of 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 304.30 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6741042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).