5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C20H17N3O5S — CID 1395782

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O5S/c1-26-14-5-3-13(4-6-14)23-19(25)15(18(24)22-20(23)29)10-21-9-12-2-7-16-17(8-12)28-11-27-16/h2-8,10,25H,9,11H2,1H3,(H,22,24,29)/b21-10+
InChIKeyPFYVFPKGPHANSB-UFFVCSGVSA-N
MW411.44 g/mol
LogP2.96
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1395782) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1395782
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O5S/c1-26-14-5-3-13(4-6-14)23-19(25)15(18(24)22-20(23)29)10-21-9-12-2-7-16-17(8-12)28-11-27-16/h2-8,10,25H,9,11H2,1H3,(H,22,24,29)/b21-10+
InChIKeyPFYVFPKGPHANSB-UFFVCSGVSA-N
XLogP2.96
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1395782) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PFYVFPKGPHANSB-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-26-14-5-3-13(4-6-14)23-19(25)15(18(24)22-20(23)29)10-21-9-12-2-7-16-17(8-12)28-11-27-16/h2-8,10,25H,9,11H2,1H3,(H,22,24,29)/b21-10+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 411.44 g/mol, XLogP of 2.96, 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-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1395782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).