5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C13H18BrN3O — CID 136995918

IUPAC5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1Br
InChIInChI=1S/C13H18BrN3O/c1-7-11(14)13(18)16-12(15-7)8-5-9-3-4-10(6-8)17(9)2/h8-10H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyDVIKKUXGBQDWAV-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.18
Rot. Bonds1

About 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 136995918) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID136995918
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1Br
InChIInChI=1S/C13H18BrN3O/c1-7-11(14)13(18)16-12(15-7)8-5-9-3-4-10(6-8)17(9)2/h8-10H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyDVIKKUXGBQDWAV-UHFFFAOYSA-N
XLogP2.18
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923775
5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680562
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680567
5-bromo-2-cycloheptyl-4-methyl-1H-pyrimidin-6-one
CID 136257332
4-amino-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923762
4-amino-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923763
4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923765
4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923767
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136923768
4,5-dimethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923769
5-ethyl-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923770
4-ethyl-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923774

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 136995918) is 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is Cc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is DVIKKUXGBQDWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-7-11(14)13(18)16-12(15-7)8-5-9-3-4-10(6-8)17(9)2/h8-10H,3-6H2,1-2H3,(H,15,16,18).
What are the key properties of 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 312.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136995918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).