5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one

C16H23N3O2S — CID 90616087

IUPAC5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1cnc(C)c(C)c1=O
InChIInChI=1S/C16H23N3O2S/c1-10-11(2)17-9-18(16(10)21)8-15(20)19-12-4-5-13(19)7-14(6-12)22-3/h9,12-14H,4-8H2,1-3H3
InChIKeyHUYCYKDZYQMSNG-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.75
Rot. Bonds3

About 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one

5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 90616087) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID90616087
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1cnc(C)c(C)c1=O
InChIInChI=1S/C16H23N3O2S/c1-10-11(2)17-9-18(16(10)21)8-15(20)19-12-4-5-13(19)7-14(6-12)22-3/h9,12-14H,4-8H2,1-3H3
InChIKeyHUYCYKDZYQMSNG-UHFFFAOYSA-N
XLogP1.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one (CID 90616087) is 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one is CSC1CC2CCC(C1)N2C(=O)Cn1cnc(C)c(C)c1=O.
What is the InChIKey of 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is HUYCYKDZYQMSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-10-11(2)17-9-18(16(10)21)8-15(20)19-12-4-5-13(19)7-14(6-12)22-3/h9,12-14H,4-8H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 321.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 90616087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).