propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate

C21H24FN3O7S — CID 163429272

IUPACpropan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2OCC1N2C(=O)OC(C)C
InChIInChI=1S/C21H24FN3O7S/c1-11(2)30-21(26)25-15-9-29-18(25)8-17(15)32-20-12(3)19(23-10-24-20)31-16-6-5-13(7-14(16)22)33(4,27)28/h5-7,10-11,15,17-18H,8-9H2,1-4H3
InChIKeyAPBVEYDUZQSASB-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.84
Rot. Bonds6

About propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate

propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 163429272) has the molecular formula C21H24FN3O7S and a molecular weight of 481.50 g/mol. Its IUPAC name is propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID163429272
Molecular FormulaC21H24FN3O7S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Namepropan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2OCC1N2C(=O)OC(C)C
InChIInChI=1S/C21H24FN3O7S/c1-11(2)30-21(26)25-15-9-29-18(25)8-17(15)32-20-12(3)19(23-10-24-20)31-16-6-5-13(7-14(16)22)33(4,27)28/h5-7,10-11,15,17-18H,8-9H2,1-4H3
InChIKeyAPBVEYDUZQSASB-UHFFFAOYSA-N
XLogP2.84
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 163429272) is propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2OCC1N2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is APBVEYDUZQSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O7S/c1-11(2)30-21(26)25-15-9-29-18(25)8-17(15)32-20-12(3)19(23-10-24-20)31-16-6-5-13(7-14(16)22)33(4,27)28/h5-7,10-11,15,17-18H,8-9H2,1-4H3.
What are the key properties of propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate?
propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 163429272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).