3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

C13H17BrN4O2 — CID 86293005

IUPAC3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCOC1CCC(N2C(=O)CNc3ncc(Br)nc32)CC1
InChIInChI=1S/C13H17BrN4O2/c1-20-9-4-2-8(3-5-9)18-11(19)7-16-12-13(18)17-10(14)6-15-12/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyCBNCYSPEZRQDAU-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.96
Rot. Bonds2

About 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 86293005) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID86293005
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCOC1CCC(N2C(=O)CNc3ncc(Br)nc32)CC1
InChIInChI=1S/C13H17BrN4O2/c1-20-9-4-2-8(3-5-9)18-11(19)7-16-12-13(18)17-10(14)6-15-12/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyCBNCYSPEZRQDAU-UHFFFAOYSA-N
XLogP1.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 86293005) is 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is COC1CCC(N2C(=O)CNc3ncc(Br)nc32)CC1.
What is the InChIKey of 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is CBNCYSPEZRQDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-20-9-4-2-8(3-5-9)18-11(19)7-16-12-13(18)17-10(14)6-15-12/h6,8-9H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 341.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 86293005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).