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

C17H22N6O2 — CID 126852253

IUPAC5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C3CCC2CC(n2ccnn2)C3)c(=O)c1C
InChIInChI=1S/C17H22N6O2/c1-11-12(2)18-10-21(17(11)25)9-16(24)23-13-3-4-14(23)8-15(7-13)22-6-5-19-20-22/h5-6,10,13-15H,3-4,7-9H2,1-2H3
InChIKeyFPKCKVVSUNHTNW-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.85
Rot. Bonds3

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

5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one (PubChem CID 126852253) 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-(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-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
PubChem CID126852253
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C3CCC2CC(n2ccnn2)C3)c(=O)c1C
InChIInChI=1S/C17H22N6O2/c1-11-12(2)18-10-21(17(11)25)9-16(24)23-13-3-4-14(23)8-15(7-13)22-6-5-19-20-22/h5-6,10,13-15H,3-4,7-9H2,1-2H3
InChIKeyFPKCKVVSUNHTNW-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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Related Compounds

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
5,6-dimethyl-3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]pyrimidin-4-one
CID 90616087
3-[2-[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 139028570
3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one
CID 126850611
3-[2-oxo-2-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethyl]quinazolin-4-one
CID 134161536
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 131701872
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
CID 129354905
5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122268688
3-[(3S)-1-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100755211
3-[[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]azetidine-1-carboxamide
CID 146022988
5,6-dimethyl-3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]pyrimidin-4-one
CID 121150592

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-oxo-2-[3-(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-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one (CID 126852253) is 5,6-dimethyl-3-[2-oxo-2-[3-(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-(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-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one is Cc1ncn(CC(=O)N2C3CCC2CC(n2ccnn2)C3)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one?
The InChIKey is FPKCKVVSUNHTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-12(2)18-10-21(17(11)25)9-16(24)23-13-3-4-14(23)8-15(7-13)22-6-5-19-20-22/h5-6,10,13-15H,3-4,7-9H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-oxo-2-[3-(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-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one is sourced from PubChem (CID 126852253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).