3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C19H28N4O4S — CID 110099221

IUPAC3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1cc(N2CC3(CCCCC3)OC2=O)nc(C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C19H28N4O4S/c1-14-12-16(23-13-19(27-18(23)24)8-4-3-5-9-19)21-17(20-14)15-6-10-22(11-7-15)28(2,25)26/h12,15H,3-11,13H2,1-2H3
InChIKeyPZPNRUJNNZBNJZ-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.58
Rot. Bonds3

About 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 110099221) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID110099221
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1cc(N2CC3(CCCCC3)OC2=O)nc(C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C19H28N4O4S/c1-14-12-16(23-13-19(27-18(23)24)8-4-3-5-9-19)21-17(20-14)15-6-10-22(11-7-15)28(2,25)26/h12,15H,3-11,13H2,1-2H3
InChIKeyPZPNRUJNNZBNJZ-UHFFFAOYSA-N
XLogP2.58
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 110099221) is 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1cc(N2CC3(CCCCC3)OC2=O)nc(C2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is PZPNRUJNNZBNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-14-12-16(23-13-19(27-18(23)24)8-4-3-5-9-19)21-17(20-14)15-6-10-22(11-7-15)28(2,25)26/h12,15H,3-11,13H2,1-2H3.
What are the key properties of 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 408.52 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 110099221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).