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

C20H18N2O3 — CID 880655

IUPAC(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C20H18N2O3/c1-12-5-4-6-15(9-12)11-17-18(23)21-20(25)22(19(17)24)16-8-7-13(2)14(3)10-16/h4-11H,1-3H3,(H,21,23,25)/b17-11-
InChIKeyNQWWBHRECMXPPV-BOPFTXTBSA-N
MW334.38 g/mol
LogP3.28
Rot. Bonds2

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

(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 880655) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID880655
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C20H18N2O3/c1-12-5-4-6-15(9-12)11-17-18(23)21-20(25)22(19(17)24)16-8-7-13(2)14(3)10-16/h4-11H,1-3H3,(H,21,23,25)/b17-11-
InChIKeyNQWWBHRECMXPPV-BOPFTXTBSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5Z)-1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366640
1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883731
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
1-(3,5-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884900
1-(3,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6833645
(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2289435
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126263114
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248696
(5E)-1-(3,4-dimethylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2276165
N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126262945
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 880655) is (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NQWWBHRECMXPPV-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-5-4-6-15(9-12)11-17-18(23)21-20(25)22(19(17)24)16-8-7-13(2)14(3)10-16/h4-11H,1-3H3,(H,21,23,25)/b17-11-.
What are the key properties of (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 334.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 880655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).