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

C14H20BrN3O — CID 136923777

IUPAC5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCCc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1Br
InChIInChI=1S/C14H20BrN3O/c1-3-11-12(15)14(19)17-13(16-11)8-6-9-4-5-10(7-8)18(9)2/h8-10H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyKMIZNXPWBDRWLP-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.43
Rot. Bonds2

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

5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 136923777) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID136923777
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCCc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1Br
InChIInChI=1S/C14H20BrN3O/c1-3-11-12(15)14(19)17-13(16-11)8-6-9-4-5-10(7-8)18(9)2/h8-10H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyKMIZNXPWBDRWLP-UHFFFAOYSA-N
XLogP2.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.43
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-ethyl-1H-pyrimidin-6-one
CID 136225850
5-bromo-2-cycloheptyl-4-propan-2-yl-1H-pyrimidin-6-one
CID 136226031
5-bromo-2-cycloheptyl-4-propyl-1H-pyrimidin-6-one
CID 136256546
5-bromo-4-tert-butyl-2-cycloheptyl-1H-pyrimidin-6-one
CID 136256569
5-bromo-2-cycloheptyl-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136298501
4-cyclopentyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136729440
5-bromo-4-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidin-6-one
CID 136729615
4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923765
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-propyl-1H-pyrimidin-6-one
CID 136923766

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 136923777) is 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CCc1nc(C2CC3CCC(C2)N3C)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is KMIZNXPWBDRWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-3-11-12(15)14(19)17-13(16-11)8-6-9-4-5-10(7-8)18(9)2/h8-10H,3-7H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 326.24 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136923777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).