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

C15H16N2O5 — CID 6809515

IUPAC1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C15H16N2O5/c1-2-3-6-17-14(21)10(13(20)16-15(17)22)7-9-4-5-11(18)12(19)8-9/h4-5,7-8,18-19H,2-3,6H2,1H3,(H,16,20,22)
InChIKeyBWJXJPNSSHHWBV-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.36
Rot. Bonds4

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

1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6809515) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6809515
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C15H16N2O5/c1-2-3-6-17-14(21)10(13(20)16-15(17)22)7-9-4-5-11(18)12(19)8-9/h4-5,7-8,18-19H,2-3,6H2,1H3,(H,16,20,22)
InChIKeyBWJXJPNSSHHWBV-UHFFFAOYSA-N
XLogP1.36
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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'}

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Related Compounds

1-butyl-5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 153319176
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylpentyl)-1,3-diazinane-2,4,6-trione
CID 5377599
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
1-tert-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6741042
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3805219
5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 6614915
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
(5Z)-1-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 18531630
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385
(5Z)-1-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180149

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6809515) is 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)C(=Cc2ccc(O)c(O)c2)C1=O.
What is the InChIKey of 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BWJXJPNSSHHWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-2-3-6-17-14(21)10(13(20)16-15(17)22)7-9-4-5-11(18)12(19)8-9/h4-5,7-8,18-19H,2-3,6H2,1H3,(H,16,20,22).
What are the key properties of 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-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, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6809515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).