6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one

C20H18N4O2S — CID 1382260

IUPAC6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/c2ccc(Cc3ccncc3)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C20H18N4O2S/c1-2-11-24-19(26)17(18(25)23-20(24)27)13-22-16-5-3-14(4-6-16)12-15-7-9-21-10-8-15/h2-10,13,26H,1,11-12H2,(H,23,25,27)/b22-13+
InChIKeyKCTCTFJRVMNQBD-LPYMAVHISA-N
MW378.46 g/mol
LogP3.53
Rot. Bonds6

About 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 1382260) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID1382260
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/c2ccc(Cc3ccncc3)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C20H18N4O2S/c1-2-11-24-19(26)17(18(25)23-20(24)27)13-22-16-5-3-14(4-6-16)12-15-7-9-21-10-8-15/h2-10,13,26H,1,11-12H2,(H,23,25,27)/b22-13+
InChIKeyKCTCTFJRVMNQBD-LPYMAVHISA-N
XLogP3.53
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-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 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 1382260) is 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(/C=N/c2ccc(Cc3ccncc3)cc2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KCTCTFJRVMNQBD-LPYMAVHISA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-2-11-24-19(26)17(18(25)23-20(24)27)13-22-16-5-3-14(4-6-16)12-15-7-9-21-10-8-15/h2-10,13,26H,1,11-12H2,(H,23,25,27)/b22-13+.
What are the key properties of 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 378.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1382260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).