2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine

C21H20F2N2OS — CID 46033326

IUPAC2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCc1ccc(Oc2cc(C(C)C)nc(SCc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H20F2N2OS/c1-13(2)19-11-20(26-17-8-4-14(3)5-9-17)25-21(24-19)27-12-15-6-7-16(22)10-18(15)23/h4-11,13H,12H2,1-3H3
InChIKeyYGVUGCCNJBPXLT-UHFFFAOYSA-N
MW386.47 g/mol
LogP6.27
Rot. Bonds6

About 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine

2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine (PubChem CID 46033326) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
PubChem CID46033326
Molecular FormulaC21H20F2N2OS
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
SMILESCc1ccc(Oc2cc(C(C)C)nc(SCc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H20F2N2OS/c1-13(2)19-11-20(26-17-8-4-14(3)5-9-17)25-21(24-19)27-12-15-6-7-16(22)10-18(15)23/h4-11,13H,12H2,1-3H3
InChIKeyYGVUGCCNJBPXLT-UHFFFAOYSA-N
XLogP6.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033317
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42846022
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
2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
CID 46033669
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
CID 46033216
2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033305
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(3,4-dimethylphenoxy)-6-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 42845971
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine?
The IUPAC name of 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine (CID 46033326) is 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine is Cc1ccc(Oc2cc(C(C)C)nc(SCc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine?
The InChIKey is YGVUGCCNJBPXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2OS/c1-13(2)19-11-20(26-17-8-4-14(3)5-9-17)25-21(24-19)27-12-15-6-7-16(22)10-18(15)23/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine?
2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine has a molecular weight of 386.47 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 46033326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).