5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione

C21H19N3O6 — CID 1397468

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1c(O)c(/C=N/Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-20(26)14(19(25)23-21(24)27)11-22-10-13-7-8-17-18(9-13)30-12-29-17/h3-9,11,26H,2,10,12H2,1H3,(H,23,25,27)/b22-11+
InChIKeyGLFBTPXFVWSVEE-SSDVNMTOSA-N
MW409.40 g/mol
LogP1.98
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 1397468) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID1397468
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1c(O)c(/C=N/Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-20(26)14(19(25)23-21(24)27)11-22-10-13-7-8-17-18(9-13)30-12-29-17/h3-9,11,26H,2,10,12H2,1H3,(H,23,25,27)/b22-11+
InChIKeyGLFBTPXFVWSVEE-SSDVNMTOSA-N
XLogP1.98
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1395782
(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7474403
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3725324
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135784312
2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 2024283
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 3439445
6-hydroxy-5-(3-hydroxypropyliminomethyl)-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 2185365
1-(2-ethoxyphenyl)-6-hydroxy-5-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]pyrimidine-2,4-dione
CID 1491927
1-(2-chlorophenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075008
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 3795137

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione (CID 1397468) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione is CCOc1ccccc1-n1c(O)c(/C=N/Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is GLFBTPXFVWSVEE-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-20(26)14(19(25)23-21(24)27)11-22-10-13-7-8-17-18(9-13)30-12-29-17/h3-9,11,26H,2,10,12H2,1H3,(H,23,25,27)/b22-11+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 409.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1397468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).