5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one

C9H11BrN4O — CID 24815659

IUPAC5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCC[C@H](C)n1c(=O)[nH]c2ncc(Br)nc21
InChIInChI=1S/C9H11BrN4O/c1-3-5(2)14-8-7(13-9(14)15)11-4-6(10)12-8/h4-5H,3H2,1-2H3,(H,11,13,15)/t5-/m0/s1
InChIKeyUMUXBNQISPBMHB-YFKPBYRVSA-N
MW271.12 g/mol
LogP1.85
Rot. Bonds2

About 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one

5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 24815659) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID24815659
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCC[C@H](C)n1c(=O)[nH]c2ncc(Br)nc21
InChIInChI=1S/C9H11BrN4O/c1-3-5(2)14-8-7(13-9(14)15)11-4-6(10)12-8/h4-5H,3H2,1-2H3,(H,11,13,15)/t5-/m0/s1
InChIKeyUMUXBNQISPBMHB-YFKPBYRVSA-N
XLogP1.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
CID 57880833
5-bromo-3-tert-butyl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87183197
5-chloro-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87183209
5-bromo-3-propan-2-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87114618
5-bromo-3-cyclohexyl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87183307
3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 66864122
6-Bromo-1-cyclopropyl-1H-imidazo[4,5-B]pyrazin-2(3H)-one
CID 86694158
1-methyl-1H,2H,3H-imidazo(4,5-b)pyrazin-2-one
CID 66865200
5-bromo-1H,2H,3H-imidazo[4,5-b]pyrazin-2-one
CID 70700300
5-Bromo-1-(2,2-difluoroethyl)-3-methylimidazo[4,5-b]pyrazin-2-one
CID 168207850
5-Bromo-3-(2,2-difluoroethyl)-1-methylimidazo[4,5-b]pyrazin-2-one
CID 168207851
5-bromo-3-(2,2-difluoroethyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 168208689

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one (CID 24815659) is 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one is CC[C@H](C)n1c(=O)[nH]c2ncc(Br)nc21.
What is the InChIKey of 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is UMUXBNQISPBMHB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11BrN4O/c1-3-5(2)14-8-7(13-9(14)15)11-4-6(10)12-8/h4-5H,3H2,1-2H3,(H,11,13,15)/t5-/m0/s1.
What are the key properties of 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one?
5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 271.12 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 24815659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).