1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone

C20H17ClN2O2S — CID 46034023

IUPAC1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(SCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H17ClN2O2S/c1-13-11-19(25-17-9-7-15(8-10-17)14(2)24)23-20(22-13)26-12-16-5-3-4-6-18(16)21/h3-11H,12H2,1-2H3
InChIKeyUVTTWQJOEYKGEQ-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.73
Rot. Bonds6

About 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone

1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 46034023) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID46034023
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C)nc(SCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H17ClN2O2S/c1-13-11-19(25-17-9-7-15(8-10-17)14(2)24)23-20(22-13)26-12-16-5-3-4-6-18(16)21/h3-11H,12H2,1-2H3
InChIKeyUVTTWQJOEYKGEQ-UHFFFAOYSA-N
XLogP5.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone 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-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone (CID 46034023) is 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cc(C)nc(SCc3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is UVTTWQJOEYKGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-13-11-19(25-17-9-7-15(8-10-17)14(2)24)23-20(22-13)26-12-16-5-3-4-6-18(16)21/h3-11H,12H2,1-2H3.
What are the key properties of 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 384.89 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 46034023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).