2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine

C22H23FN2O2S — CID 42845974

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCOc1cc(C)ccc1Oc1cc(C(C)C)nc(SCc2ccccc2F)n1
InChIInChI=1S/C22H23FN2O2S/c1-14(2)18-12-21(27-19-10-9-15(3)11-20(19)26-4)25-22(24-18)28-13-16-7-5-6-8-17(16)23/h5-12,14H,13H2,1-4H3
InChIKeyQBSQKUFCPZHBPD-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.14
Rot. Bonds7

About 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine

2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine (PubChem CID 42845974) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine
PubChem CID42845974
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCOc1cc(C)ccc1Oc1cc(C(C)C)nc(SCc2ccccc2F)n1
InChIInChI=1S/C22H23FN2O2S/c1-14(2)18-12-21(27-19-10-9-15(3)11-20(19)26-4)25-22(24-18)28-13-16-7-5-6-8-17(16)23/h5-12,14H,13H2,1-4H3
InChIKeyQBSQKUFCPZHBPD-UHFFFAOYSA-N
XLogP6.14
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305
2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033317
4-(2-chlorophenoxy)-2-[(2-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 42846132
2-fluoro-6-(2-methoxy-4-methylphenoxy)pyridine
CID 59191403
3-(3,4-dimethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]pyridazine
CID 7205808
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 46033925
1-[4-(2-fluorophenoxy)butoxy]-2-methoxy-4-methylbenzene
CID 2899565
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
1-[2-fluoro-6-(2-methoxy-4-methylphenoxy)phenyl]ethanol
CID 43506269

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine (CID 42845974) is 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine is COc1cc(C)ccc1Oc1cc(C(C)C)nc(SCc2ccccc2F)n1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine?
The InChIKey is QBSQKUFCPZHBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-14(2)18-12-21(27-19-10-9-15(3)11-20(19)26-4)25-22(24-18)28-13-16-7-5-6-8-17(16)23/h5-12,14H,13H2,1-4H3.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine?
2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine has a molecular weight of 398.50 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 42845974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).