2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine

C20H19FN2OS — CID 46033216

IUPAC2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccccc2F)nc(SCc2ccccc2)n1
InChIInChI=1S/C20H19FN2OS/c1-14(2)17-12-19(24-18-11-7-6-10-16(18)21)23-20(22-17)25-13-15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3
InChIKeyGOEZEJUQKZWHFR-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.82
Rot. Bonds6

About 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine

2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine (PubChem CID 46033216) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
PubChem CID46033216
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccccc2F)nc(SCc2ccccc2)n1
InChIInChI=1S/C20H19FN2OS/c1-14(2)17-12-19(24-18-11-7-6-10-16(18)21)23-20(22-17)25-13-15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3
InChIKeyGOEZEJUQKZWHFR-UHFFFAOYSA-N
XLogP5.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
4-tert-butyl-6-(2-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033702
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
CID 46033520
2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 42845974
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033326
4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42846022
4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033317
2-benzylsulfanyl-4-(2-methylphenoxy)-6-phenylpyrimidine
CID 46033135

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine?
The IUPAC name of 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine (CID 46033216) is 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine is CC(C)c1cc(Oc2ccccc2F)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine?
The InChIKey is GOEZEJUQKZWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS/c1-14(2)17-12-19(24-18-11-7-6-10-16(18)21)23-20(22-17)25-13-15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine?
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine has a molecular weight of 354.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 46033216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).