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

C22H34N4O6S — CID 46701283

IUPACpropan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=CCS(=O)(=O)N1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C22H34N4O6S/c1-5-14-33(28,29)26-12-8-19(9-13-26)32-21-17(4)20(23-15-24-21)31-18-6-10-25(11-7-18)22(27)30-16(2)3/h5,15-16,18-19H,1,6-14H2,2-4H3
InChIKeyKUUANVSOFUSZRP-UHFFFAOYSA-N
MW482.60 g/mol
LogP2.53
Rot. Bonds8

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

propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701283) has the molecular formula C22H34N4O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701283
Molecular FormulaC22H34N4O6S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Namepropan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=CCS(=O)(=O)N1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1
InChIInChI=1S/C22H34N4O6S/c1-5-14-33(28,29)26-12-8-19(9-13-26)32-21-17(4)20(23-15-24-21)31-18-6-10-25(11-7-18)22(27)30-16(2)3/h5,15-16,18-19H,1,6-14H2,2-4H3
InChIKeyKUUANVSOFUSZRP-UHFFFAOYSA-N
XLogP2.53
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701283) is propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is C=CCS(=O)(=O)N1CCC(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KUUANVSOFUSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6S/c1-5-14-33(28,29)26-12-8-19(9-13-26)32-21-17(4)20(23-15-24-21)31-18-6-10-25(11-7-18)22(27)30-16(2)3/h5,15-16,18-19H,1,6-14H2,2-4H3.
What are the key properties of propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 2.53, 8 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-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).