2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C21H18N4O4S — CID 135402196

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2noc(CSc3nc(-c4ccccc4)cc(=O)[nH]3)n2)cc1OC
InChIInChI=1S/C21H18N4O4S/c1-27-16-9-8-14(10-17(16)28-2)20-24-19(29-25-20)12-30-21-22-15(11-18(26)23-21)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,23,26)
InChIKeyJSMAGQDMKZJODR-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.80
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135402196) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135402196
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2noc(CSc3nc(-c4ccccc4)cc(=O)[nH]3)n2)cc1OC
InChIInChI=1S/C21H18N4O4S/c1-27-16-9-8-14(10-17(16)28-2)20-24-19(29-25-20)12-30-21-22-15(11-18(26)23-21)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,23,26)
InChIKeyJSMAGQDMKZJODR-UHFFFAOYSA-N
XLogP3.80
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-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 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 135402196) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is COc1ccc(-c2noc(CSc3nc(-c4ccccc4)cc(=O)[nH]3)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is JSMAGQDMKZJODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-27-16-9-8-14(10-17(16)28-2)20-24-19(29-25-20)12-30-21-22-15(11-18(26)23-21)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 422.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).