3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C11H13BrN4O — CID 126607406

IUPAC3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1nc(N2CC3CC3C2C(N)=O)ncc1Br
InChIInChI=1S/C11H13BrN4O/c1-5-8(12)3-14-11(15-5)16-4-6-2-7(6)9(16)10(13)17/h3,6-7,9H,2,4H2,1H3,(H2,13,17)
InChIKeyACRBKOHPXSQXGG-UHFFFAOYSA-N
MW297.16 g/mol
LogP0.86
Rot. Bonds2

About 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 126607406) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID126607406
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1nc(N2CC3CC3C2C(N)=O)ncc1Br
InChIInChI=1S/C11H13BrN4O/c1-5-8(12)3-14-11(15-5)16-4-6-2-7(6)9(16)10(13)17/h3,6-7,9H,2,4H2,1H3,(H2,13,17)
InChIKeyACRBKOHPXSQXGG-UHFFFAOYSA-N
XLogP0.86
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
CID 114247622
2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine
CID 127017331
1-(5-bromo-4-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711777
(2S,4R)-1-(5-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 120928937
5-bromo-4-methyl-2-piperidin-1-ylpyrimidine
CID 82373594
(2S,5R)-3-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68632827
5-bromo-4-methyl-2-[(3R)-3-methylpiperazin-1-yl]pyrimidine
CID 122620941
5-bromo-4-methyl-2-(3-methylsulfonylpyrrolidin-1-yl)pyrimidine
CID 90001474
5-bromo-2,4-dimethylpyrimidine;ethane
CID 155723230
5-bromo-2-(2,4-dimethylpyrrolidin-1-yl)-4-methoxypyrimidine
CID 103749930
1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile
CID 90000857
(1S,2S,5R)-3-[5-(3,5-dimethylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68633676

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 126607406) is 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1nc(N2CC3CC3C2C(N)=O)ncc1Br.
What is the InChIKey of 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ACRBKOHPXSQXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-5-8(12)3-14-11(15-5)16-4-6-2-7(6)9(16)10(13)17/h3,6-7,9H,2,4H2,1H3,(H2,13,17).
What are the key properties of 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 297.16 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 126607406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).