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

C22H36N4O6S — CID 46701286

IUPACpropan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCC(N(C)S(C)(=O)=O)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H36N4O6S/c1-15(2)30-22(27)26-12-10-19(11-13-26)32-21-16(3)20(23-14-24-21)31-18-8-6-17(7-9-18)25(4)33(5,28)29/h14-15,17-19H,6-13H2,1-5H3
InChIKeyMQOPZRINUMCNQA-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.75
Rot. Bonds7

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

propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701286) has the molecular formula C22H36N4O6S and a molecular weight of 484.62 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701286
Molecular FormulaC22H36N4O6S
Molecular Weight484.62 g/mol
Exact Mass484.24
IUPAC Namepropan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCC(N(C)S(C)(=O)=O)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H36N4O6S/c1-15(2)30-22(27)26-12-10-19(11-13-26)32-21-16(3)20(23-14-24-21)31-18-8-6-17(7-9-18)25(4)33(5,28)29/h14-15,17-19H,6-13H2,1-5H3
InChIKeyMQOPZRINUMCNQA-UHFFFAOYSA-N
XLogP2.75
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701286) is propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCC(N(C)S(C)(=O)=O)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is MQOPZRINUMCNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O6S/c1-15(2)30-22(27)26-12-10-19(11-13-26)32-21-16(3)20(23-14-24-21)31-18-8-6-17(7-9-18)25(4)33(5,28)29/h14-15,17-19H,6-13H2,1-5H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 2.75, 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-[5-methyl-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).