4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

C20H18ClFN2OS — CID 46033291

IUPAC4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2cccc(Cl)c2)nc(SCc2cccc(F)c2)n1
InChIInChI=1S/C20H18ClFN2OS/c1-13(2)18-11-19(25-17-8-4-6-15(21)10-17)24-20(23-18)26-12-14-5-3-7-16(22)9-14/h3-11,13H,12H2,1-2H3
InChIKeyAGPYYXVSKLIMJR-UHFFFAOYSA-N
MW388.90 g/mol
LogP6.48
Rot. Bonds6

About 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (PubChem CID 46033291) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
PubChem CID46033291
Molecular FormulaC20H18ClFN2OS
Molecular Weight388.90 g/mol
Exact Mass388.08
IUPAC Name4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2cccc(Cl)c2)nc(SCc2cccc(F)c2)n1
InChIInChI=1S/C20H18ClFN2OS/c1-13(2)18-11-19(25-17-8-4-6-15(21)10-17)24-20(23-18)26-12-14-5-3-7-16(22)9-14/h3-11,13H,12H2,1-2H3
InChIKeyAGPYYXVSKLIMJR-UHFFFAOYSA-N
XLogP6.48
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine 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

4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
CID 46033665
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
CID 46033216
2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033326
4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033317

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The IUPAC name of 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (CID 46033291) is 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is CC(C)c1cc(Oc2cccc(Cl)c2)nc(SCc2cccc(F)c2)n1.
What is the InChIKey of 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The InChIKey is AGPYYXVSKLIMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2OS/c1-13(2)18-11-19(25-17-8-4-6-15(21)10-17)24-20(23-18)26-12-14-5-3-7-16(22)9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine has a molecular weight of 388.90 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is sourced from PubChem (CID 46033291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).