propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H34N4O6S — CID 46701151

IUPACpropan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C21H34N4O6S/c1-5-32(27,28)25-12-8-18(9-13-25)31-20-16(4)19(22-14-23-20)30-17-6-10-24(11-7-17)21(26)29-15(2)3/h14-15,17-18H,5-13H2,1-4H3
InChIKeySBDGLHPOBBEPOZ-UHFFFAOYSA-N
MW470.59 g/mol
LogP2.37
Rot. Bonds7

About propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701151) has the molecular formula C21H34N4O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701151
Molecular FormulaC21H34N4O6S
Molecular Weight470.59 g/mol
Exact Mass470.22
IUPAC Namepropan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C21H34N4O6S/c1-5-32(27,28)25-12-8-18(9-13-25)31-20-16(4)19(22-14-23-20)30-17-6-10-24(11-7-17)21(26)29-15(2)3/h14-15,17-18H,5-13H2,1-4H3
InChIKeySBDGLHPOBBEPOZ-UHFFFAOYSA-N
XLogP2.37
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701151) is propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CCS(=O)(=O)N1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is SBDGLHPOBBEPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O6S/c1-5-32(27,28)25-12-8-18(9-13-25)31-20-16(4)19(22-14-23-20)30-17-6-10-24(11-7-17)21(26)29-15(2)3/h14-15,17-18H,5-13H2,1-4H3.
What are the key properties of propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).