4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

C21H18F2N2O3S — CID 46033317

IUPAC4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc3c(c2)OCO3)nc(SCc2ccc(F)cc2F)n1
InChIInChI=1S/C21H18F2N2O3S/c1-12(2)17-9-20(28-15-5-6-18-19(8-15)27-11-26-18)25-21(24-17)29-10-13-3-4-14(22)7-16(13)23/h3-9,12H,10-11H2,1-2H3
InChIKeyFJOIOIXBRPEWRT-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.69
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (PubChem CID 46033317) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
PubChem CID46033317
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc3c(c2)OCO3)nc(SCc2ccc(F)cc2F)n1
InChIInChI=1S/C21H18F2N2O3S/c1-12(2)17-9-20(28-15-5-6-18-19(8-15)27-11-26-18)25-21(24-17)29-10-13-3-4-14(22)7-16(13)23/h3-9,12H,10-11H2,1-2H3
InChIKeyFJOIOIXBRPEWRT-UHFFFAOYSA-N
XLogP5.69
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033326
4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine
CID 46154792
4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42846022
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033830
6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 80874544
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
2-[(2-fluorophenyl)methylsulfanyl]-4-(2-methoxy-4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 42845974
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetamide
CID 18629106
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
1-[2-(1,3-benzodioxol-5-yloxy)-5-fluorophenyl]-N-methylethanamine
CID 43284922

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (CID 46033317) is 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is CC(C)c1cc(Oc2ccc3c(c2)OCO3)nc(SCc2ccc(F)cc2F)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The InChIKey is FJOIOIXBRPEWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-12(2)17-9-20(28-15-5-6-18-19(8-15)27-11-26-18)25-21(24-17)29-10-13-3-4-14(22)7-16(13)23/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine has a molecular weight of 416.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is sourced from PubChem (CID 46033317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).