4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate

C23H31F2N3O6S — CID 160552206

IUPAC4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate
SMILESCC(C)OC=O.Cc1c(Oc2cc(F)c(CCS(C)(=O)=O)cc2F)ncnc1OC1CCNCC1
InChIInChI=1S/C19H23F2N3O4S.C4H8O2/c1-12-18(27-14-3-6-22-7-4-14)23-11-24-19(12)28-17-10-15(20)13(9-16(17)21)5-8-29(2,25)26;1-4(2)6-3-5/h9-11,14,22H,3-8H2,1-2H3;3-4H,1-2H3
InChIKeyQYFMIZOKBODSDA-UHFFFAOYSA-N
MW515.58 g/mol
LogP3.14
Rot. Bonds9

About 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate

4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate (PubChem CID 160552206) has the molecular formula C23H31F2N3O6S and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate.

Molecular Properties

Compound Name4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate
PubChem CID160552206
Molecular FormulaC23H31F2N3O6S
Molecular Weight515.58 g/mol
Exact Mass515.19
IUPAC Name4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate
SMILESCC(C)OC=O.Cc1c(Oc2cc(F)c(CCS(C)(=O)=O)cc2F)ncnc1OC1CCNCC1
InChIInChI=1S/C19H23F2N3O4S.C4H8O2/c1-12-18(27-14-3-6-22-7-4-14)23-11-24-19(12)28-17-10-15(20)13(9-16(17)21)5-8-29(2,25)26;1-4(2)6-3-5/h9-11,14,22H,3-8H2,1-2H3;3-4H,1-2H3
InChIKeyQYFMIZOKBODSDA-UHFFFAOYSA-N
XLogP3.14
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856776
4-[[2-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-3-methyl-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141105715
5-methyl-4,6-di(piperidin-4-yloxy)pyrimidine
CID 58484436
propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856831
2-[3-fluoro-4-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]-N-(2-hydroxyethyl)acetamide
CID 141105707
4-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methyl-6-piperidin-4-yloxypyrimidine
CID 141186091
4-ethoxy-5-methyl-6-piperidin-4-yloxypyrimidine
CID 66327607
propan-2-yl 4-[5-cyclopropyl-6-[2,5-difluoro-4-(2-hydroxyethyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11352022
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
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
propan-2-yl 4-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58484438

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate?
The IUPAC name of 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate (CID 160552206) is 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate.
What is the SMILES notation for 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate?
The canonical SMILES for 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate is CC(C)OC=O.Cc1c(Oc2cc(F)c(CCS(C)(=O)=O)cc2F)ncnc1OC1CCNCC1.
What is the InChIKey of 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate?
The InChIKey is QYFMIZOKBODSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4S.C4H8O2/c1-12-18(27-14-3-6-22-7-4-14)23-11-24-19(12)28-17-10-15(20)13(9-16(17)21)5-8-29(2,25)26;1-4(2)6-3-5/h9-11,14,22H,3-8H2,1-2H3;3-4H,1-2H3.
What are the key properties of 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate?
4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate has a molecular weight of 515.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methyl-6-piperidin-4-yloxypyrimidine;propan-2-yl formate is sourced from PubChem (CID 160552206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).