5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one

C17H22N6O2 — CID 131702154

IUPAC5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C3CCC2CC(n2cncn2)C3)c(=O)c1C
InChIInChI=1S/C17H22N6O2/c1-11-12(2)19-10-21(17(11)25)7-16(24)23-13-3-4-14(23)6-15(5-13)22-9-18-8-20-22/h8-10,13-15H,3-7H2,1-2H3
InChIKeyCMFJHNNTXIMNHK-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.85
Rot. Bonds3

About 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one

5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one (PubChem CID 131702154) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
PubChem CID131702154
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C3CCC2CC(n2cncn2)C3)c(=O)c1C
InChIInChI=1S/C17H22N6O2/c1-11-12(2)19-10-21(17(11)25)7-16(24)23-13-3-4-14(23)6-15(5-13)22-9-18-8-20-22/h8-10,13-15H,3-7H2,1-2H3
InChIKeyCMFJHNNTXIMNHK-UHFFFAOYSA-N
XLogP0.85
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one (CID 131702154) is 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one is Cc1ncn(CC(=O)N2C3CCC2CC(n2cncn2)C3)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one?
The InChIKey is CMFJHNNTXIMNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-12(2)19-10-21(17(11)25)7-16(24)23-13-3-4-14(23)6-15(5-13)22-9-18-8-20-22/h8-10,13-15H,3-7H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one has a molecular weight of 342.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-oxo-2-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one is sourced from PubChem (CID 131702154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).