1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C20H19N3O4S — CID 3799752

IUPAC1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(OC)c(/N=C/c2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)c1
InChIInChI=1S/C20H19N3O4S/c1-26-14-8-9-17(27-2)16(10-14)21-11-15-18(24)22-20(28)23(19(15)25)12-13-6-4-3-5-7-13/h3-11,25H,12H2,1-2H3,(H,22,24,28)/b21-11+
InChIKeyWBNFOSJNBJRYOE-SRZZPIQSSA-N
MW397.46 g/mol
LogP3.43
Rot. Bonds6

About 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3799752) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3799752
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(OC)c(/N=C/c2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)c1
InChIInChI=1S/C20H19N3O4S/c1-26-14-8-9-17(27-2)16(10-14)21-11-15-18(24)22-20(28)23(19(15)25)12-13-6-4-3-5-7-13/h3-11,25H,12H2,1-2H3,(H,22,24,28)/b21-11+
InChIKeyWBNFOSJNBJRYOE-SRZZPIQSSA-N
XLogP3.43
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-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 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3799752) is 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is COc1ccc(OC)c(/N=C/c2c(O)n(Cc3ccccc3)c(=S)[nH]c2=O)c1.
What is the InChIKey of 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WBNFOSJNBJRYOE-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-26-14-8-9-17(27-2)16(10-14)21-11-15-18(24)22-20(28)23(19(15)25)12-13-6-4-3-5-7-13/h3-11,25H,12H2,1-2H3,(H,22,24,28)/b21-11+.
What are the key properties of 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 397.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3799752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).