1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C20H20N4O5S — CID 1290840

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)NC(=O)C(=Cc3cnc(SC)nc3)C2=O)cc1OC
InChIInChI=1S/C20H20N4O5S/c1-28-15-5-4-12(9-16(15)29-2)6-7-24-18(26)14(17(25)23-20(24)27)8-13-10-21-19(30-3)22-11-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,25,27)
InChIKeyYJZRZYBHOHDAPO-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.92
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1290840) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1290840
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)NC(=O)C(=Cc3cnc(SC)nc3)C2=O)cc1OC
InChIInChI=1S/C20H20N4O5S/c1-28-15-5-4-12(9-16(15)29-2)6-7-24-18(26)14(17(25)23-20(24)27)8-13-10-21-19(30-3)22-11-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,25,27)
InChIKeyYJZRZYBHOHDAPO-UHFFFAOYSA-N
XLogP1.92
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4871632
(5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 6111213
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126150332
5-[(3,4-diethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 4604591
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126133901
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126144872
1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3299599
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 3413716
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1290840) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(CCN2C(=O)NC(=O)C(=Cc3cnc(SC)nc3)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YJZRZYBHOHDAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-28-15-5-4-12(9-16(15)29-2)6-7-24-18(26)14(17(25)23-20(24)27)8-13-10-21-19(30-3)22-11-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,25,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 428.47 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1290840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).