Skip to content

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one

C21H20Cl2N2O2S — CID 135465421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-19(12-16-17(22)4-3-5-18(16)23)24-21(25-20(13)26)28-11-10-14-6-8-15(27-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,24,25,26)
InChIKeyORELRFFGBJCJFE-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.32
Rot. Bonds7

About 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135465421) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135465421
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-19(12-16-17(22)4-3-5-18(16)23)24-21(25-20(13)26)28-11-10-14-6-8-15(27-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,24,25,26)
InChIKeyORELRFFGBJCJFE-UHFFFAOYSA-N
XLogP5.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-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 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135465421) is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is ORELRFFGBJCJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-13-19(12-16-17(22)4-3-5-18(16)23)24-21(25-20(13)26)28-11-10-14-6-8-15(27-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 435.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135465421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.