6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C21H16N4O3S — CID 136655184

IUPAC6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC1=NC=NC1=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C21H16N4O3S/c1-13-18(23-12-22-13)11-17-19(26)24-21(29)25(20(17)27)14-7-9-16(10-8-14)28-15-5-3-2-4-6-15/h2-12,27H,1H3,(H,24,26,29)
InChIKeyHVGFCZIRPHMZLH-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.24
Rot. Bonds4

About 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136655184) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID136655184
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC1=NC=NC1=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C21H16N4O3S/c1-13-18(23-12-22-13)11-17-19(26)24-21(29)25(20(17)27)14-7-9-16(10-8-14)28-15-5-3-2-4-6-15/h2-12,27H,1H3,(H,24,26,29)
InChIKeyHVGFCZIRPHMZLH-UHFFFAOYSA-N
XLogP4.24
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-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

Related Compounds

6-hydroxy-5-[(6-methylindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136633172
6-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136594259
benzyl 4-[[6-hydroxy-4-oxo-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
CID 90886825
6-hydroxy-5-[2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91468087
6-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)pyrrol-2-ylidene]methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136623102
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91189841
6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 760742
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1390750
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
4-hydroxy-5-methyl-1-(4-phenoxyphenyl)-3-phenylimidazole-2-thione
CID 91321923
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136655184) is 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is CC1=NC=NC1=Cc1c(O)n(-c2ccc(Oc3ccccc3)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HVGFCZIRPHMZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-13-18(23-12-22-13)11-17-19(26)24-21(29)25(20(17)27)14-7-9-16(10-8-14)28-15-5-3-2-4-6-15/h2-12,27H,1H3,(H,24,26,29).
What are the key properties of 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 404.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(5-methylimidazol-4-ylidene)methyl]-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136655184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).