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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Related Compounds

propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 59856786
propan-2-yl 2-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 91547970
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59856806
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
CID 59856727
4-(2-fluoro-4-methylsulfonylphenoxy)-5-methyl-6-[1-(4-methylpentyl)piperidin-4-yl]oxypyrimidine
CID 59856699
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
CID 87384042
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90832316
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747

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).