propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H34N4O6S — CID 46701284

IUPACpropan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H34N4O6S/c1-15(2)29-21(26)24-11-7-18(8-12-24)31-20-16(3)19(22-14-23-20)30-17-6-5-10-25(13-9-17)32(4,27)28/h14-15,17-18H,5-13H2,1-4H3
InChIKeyKYSSHWZGMIOKHC-UHFFFAOYSA-N
MW470.59 g/mol
LogP2.37
Rot. Bonds6

About propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701284) has the molecular formula C21H34N4O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701284
Molecular FormulaC21H34N4O6S
Molecular Weight470.59 g/mol
Exact Mass470.22
IUPAC Namepropan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H34N4O6S/c1-15(2)29-21(26)24-11-7-18(8-12-24)31-20-16(3)19(22-14-23-20)30-17-6-5-10-25(13-9-17)32(4,27)28/h14-15,17-18H,5-13H2,1-4H3
InChIKeyKYSSHWZGMIOKHC-UHFFFAOYSA-N
XLogP2.37
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
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

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Related Compounds

Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701214
Propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484450
Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfinyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 135219613
Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfanyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 135219627
Propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46236239
Propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701148
Propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701149
Propan-2-yl 4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701150
Propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701151
Propan-2-yl 4-[6-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701216
Propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701217
Propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701283

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701284) is propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KYSSHWZGMIOKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O6S/c1-15(2)29-21(26)24-11-7-18(8-12-24)31-20-16(3)19(22-14-23-20)30-17-6-5-10-25(13-9-17)32(4,27)28/h14-15,17-18H,5-13H2,1-4H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).