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

C18H16N2O6 — CID 18528969

IUPAC(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(O)c(O)c2)C1=O.O
InChIInChI=1S/C18H14N2O5.H2O/c1-10-4-2-3-5-13(10)20-17(24)12(16(23)19-18(20)25)8-11-6-7-14(21)15(22)9-11;/h2-9,21-22H,1H3,(H,19,23,25);1H2/b12-8-;
InChIKeyWJKMCLDDBDHAGF-JCTPKUEWSA-N
MW356.33 g/mol
LogP1.25
Rot. Bonds2

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

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate (PubChem CID 18528969) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
PubChem CID18528969
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(O)c(O)c2)C1=O.O
InChIInChI=1S/C18H14N2O5.H2O/c1-10-4-2-3-5-13(10)20-17(24)12(16(23)19-18(20)25)8-11-6-7-14(21)15(22)9-11;/h2-9,21-22H,1H3,(H,19,23,25);1H2/b12-8-;
InChIKeyWJKMCLDDBDHAGF-JCTPKUEWSA-N
XLogP1.25
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.25
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

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481168
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378127
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1375958
(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857262
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 6614915
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377676
5-[(4-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4876030
[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
CID 3885051

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate?
The IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate (CID 18528969) is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate.
What is the SMILES notation for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate?
The canonical SMILES for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate is Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(O)c(O)c2)C1=O.O.
What is the InChIKey of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate?
The InChIKey is WJKMCLDDBDHAGF-JCTPKUEWSA-N. The full InChI is InChI=1S/C18H14N2O5.H2O/c1-10-4-2-3-5-13(10)20-17(24)12(16(23)19-18(20)25)8-11-6-7-14(21)15(22)9-11;/h2-9,21-22H,1H3,(H,19,23,25);1H2/b12-8-;.
What are the key properties of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate?
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate has a molecular weight of 356.33 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate is sourced from PubChem (CID 18528969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).