(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C21H20N2O6 — CID 6044631

IUPAC(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O
InChIInChI=1S/C21H20N2O6/c1-11-5-12(2)7-14(6-11)23-20(26)15(19(25)22-21(23)27)8-13-9-16(28-3)18(24)17(10-13)29-4/h5-10,24H,1-4H3,(H,22,25,27)/b15-8-
InChIKeyOEHLMPCBLHQXRF-NVNXTCNLSA-N
MW396.40 g/mol
LogP2.69
Rot. Bonds4

About (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6044631) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6044631
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O
InChIInChI=1S/C21H20N2O6/c1-11-5-12(2)7-14(6-11)23-20(26)15(19(25)22-21(23)27)8-13-9-16(28-3)18(24)17(10-13)29-4/h5-10,24H,1-4H3,(H,22,25,27)/b15-8-
InChIKeyOEHLMPCBLHQXRF-NVNXTCNLSA-N
XLogP2.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
(5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016856
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6757844
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5343404
1-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6795853
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1324778
1-(3,5-dimethylphenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 741458
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5441935
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
1-(3,5-dimethylphenyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323569
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6044631) is (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O.
What is the InChIKey of (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OEHLMPCBLHQXRF-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-11-5-12(2)7-14(6-11)23-20(26)15(19(25)22-21(23)27)8-13-9-16(28-3)18(24)17(10-13)29-4/h5-10,24H,1-4H3,(H,22,25,27)/b15-8-.
What are the key properties of (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 396.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).