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

C12H15BrN4O2 — CID 86644642

IUPAC3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESO=C1CNc2ncc(Br)nc2N1CC1CCOCC1
InChIInChI=1S/C12H15BrN4O2/c13-9-5-14-11-12(16-9)17(10(18)6-15-11)7-8-1-3-19-4-2-8/h5,8H,1-4,6-7H2,(H,14,15)
InChIKeyDYWQEAIELCVSMZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.42
Rot. Bonds2

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

3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 86644642) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID86644642
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESO=C1CNc2ncc(Br)nc2N1CC1CCOCC1
InChIInChI=1S/C12H15BrN4O2/c13-9-5-14-11-12(16-9)17(10(18)6-15-11)7-8-1-3-19-4-2-8/h5,8H,1-4,6-7H2,(H,14,15)
InChIKeyDYWQEAIELCVSMZ-UHFFFAOYSA-N
XLogP1.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 86644642) is 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is O=C1CNc2ncc(Br)nc2N1CC1CCOCC1.
What is the InChIKey of 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is DYWQEAIELCVSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c13-9-5-14-11-12(16-9)17(10(18)6-15-11)7-8-1-3-19-4-2-8/h5,8H,1-4,6-7H2,(H,14,15).
What are the key properties of 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 327.18 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(oxan-4-ylmethyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 86644642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).