4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine

C23H29FN2O5S — CID 155530128

IUPAC4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C23H29FN2O5S/c1-15-20(30-16-7-9-23(10-8-16)12-22(2,3)29-13-23)25-14-26-21(15)31-19-6-5-17(11-18(19)24)32(4,27)28/h5-6,11,14,16H,7-10,12-13H2,1-4H3
InChIKeySJLNUGUKQWMKMJ-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.63
Rot. Bonds5

About 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine

4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine (PubChem CID 155530128) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine
PubChem CID155530128
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C23H29FN2O5S/c1-15-20(30-16-7-9-23(10-8-16)12-22(2,3)29-13-23)25-14-26-21(15)31-19-6-5-17(11-18(19)24)32(4,27)28/h5-6,11,14,16H,7-10,12-13H2,1-4H3
InChIKeySJLNUGUKQWMKMJ-UHFFFAOYSA-N
XLogP4.63
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine with MolForge

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Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11503692
4-[5-ethyl-6-(2-fluoro-4-methanesulfonyl-phenoxy)-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11213815
5-Fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-6-[(2-methylpropan-2-yl)oxy]pyrimidine
CID 58061837
1-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-(4-methoxyphenyl)propan-2-one
CID 58254513
1-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-4-methylpentan-2-one
CID 58254515
Propan-2-yl 2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]acetate
CID 58254518
1-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-phenylpropan-2-one
CID 58254520
1-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutan-2-one
CID 58254561
4-(2-Fluoro-4-methylsulfonylphenoxy)-5-methyl-6-propan-2-yloxypyrimidine
CID 58414505
4-(4-Cyclopropylsulfonyl-2-fluorophenoxy)-5-methyl-6-propan-2-yloxypyrimidine
CID 58414660
8-Cyclopropylsulfonyl-3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 58414756
3-[6-(4-Cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-ethylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58414888

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine?
The IUPAC name of 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine (CID 155530128) is 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine.
What is the SMILES notation for 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine?
The canonical SMILES for 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCC2(CC1)COC(C)(C)C2.
What is the InChIKey of 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine?
The InChIKey is SJLNUGUKQWMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-15-20(30-16-7-9-23(10-8-16)12-22(2,3)29-13-23)25-14-26-21(15)31-19-6-5-17(11-18(19)24)32(4,27)28/h5-6,11,14,16H,7-10,12-13H2,1-4H3.
What are the key properties of 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine?
4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine has a molecular weight of 464.56 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)oxy]-6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine is sourced from PubChem (CID 155530128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).