1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C18H15FN4O2S — CID 4268394

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C18H15FN4O2S/c19-14-5-3-12(4-6-14)11-23-17(25)15(16(24)22-18(23)26)10-21-9-13-2-1-7-20-8-13/h1-8,10,25H,9,11H2,(H,22,24,26)/b21-10+
InChIKeyWAONRXZEFWDPNM-UFFVCSGVSA-N
MW370.41 g/mol
LogP2.81
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 4268394) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID4268394
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C18H15FN4O2S/c19-14-5-3-12(4-6-14)11-23-17(25)15(16(24)22-18(23)26)10-21-9-13-2-1-7-20-8-13/h1-8,10,25H,9,11H2,(H,22,24,26)/b21-10+
InChIKeyWAONRXZEFWDPNM-UFFVCSGVSA-N
XLogP2.81
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-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-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 4268394) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/Cc1cccnc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WAONRXZEFWDPNM-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c19-14-5-3-12(4-6-14)11-23-17(25)15(16(24)22-18(23)26)10-21-9-13-2-1-7-20-8-13/h1-8,10,25H,9,11H2,(H,22,24,26)/b21-10+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 370.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4268394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).