5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione

C20H17N3O6 — CID 1399525

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H17N3O6/c1-27-14-4-2-3-13(8-14)23-19(25)15(18(24)22-20(23)26)10-21-9-12-5-6-16-17(7-12)29-11-28-16/h2-8,10,25H,9,11H2,1H3,(H,22,24,26)/b21-10+
InChIKeyBXBPRMCLQOGZKH-UFFVCSGVSA-N
MW395.37 g/mol
LogP1.59
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 1399525) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID1399525
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H17N3O6/c1-27-14-4-2-3-13(8-14)23-19(25)15(18(24)22-20(23)26)10-21-9-12-5-6-16-17(7-12)29-11-28-16/h2-8,10,25H,9,11H2,1H3,(H,22,24,26)/b21-10+
InChIKeyBXBPRMCLQOGZKH-UFFVCSGVSA-N
XLogP1.59
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione (CID 1399525) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione is COc1cccc(-n2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is BXBPRMCLQOGZKH-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-27-14-4-2-3-13(8-14)23-19(25)15(18(24)22-20(23)26)10-21-9-12-5-6-16-17(7-12)29-11-28-16/h2-8,10,25H,9,11H2,1H3,(H,22,24,26)/b21-10+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 395.37 g/mol, XLogP of 1.59, 5 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)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1399525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).