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

C20H32N4O6S — CID 46236239

IUPACpropan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H32N4O6S/c1-14(2)28-20(25)23-9-5-16(6-10-23)29-18-15(3)19(22-13-21-18)30-17-7-11-24(12-8-17)31(4,26)27/h13-14,16-17H,5-12H2,1-4H3
InChIKeyVBXYIRUULNJOQF-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.98
Rot. Bonds6

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

propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46236239) has the molecular formula C20H32N4O6S and a molecular weight of 456.57 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46236239
Molecular FormulaC20H32N4O6S
Molecular Weight456.57 g/mol
Exact Mass456.20
IUPAC Namepropan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H32N4O6S/c1-14(2)28-20(25)23-9-5-16(6-10-23)29-18-15(3)19(22-13-21-18)30-17-7-11-24(12-8-17)31(4,26)27/h13-14,16-17H,5-12H2,1-4H3
InChIKeyVBXYIRUULNJOQF-UHFFFAOYSA-N
XLogP1.98
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.98
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-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46236239) is propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)C)CC2)ncnc1OC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is VBXYIRUULNJOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O6S/c1-14(2)28-20(25)23-9-5-16(6-10-23)29-18-15(3)19(22-13-21-18)30-17-7-11-24(12-8-17)31(4,26)27/h13-14,16-17H,5-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 1.98, 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-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46236239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).