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

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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).