8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione

C12H21N3O2 — CID 163281574

IUPAC8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2NCCC(=O)N2CC1=O
InChIInChI=1S/C12H21N3O2/c1-3-9(2)6-14-7-10-13-5-4-11(16)15(10)8-12(14)17/h9-10,13H,3-8H2,1-2H3
InChIKeyUVRAFRDLXFJLAE-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.02
Rot. Bonds3

About 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione

8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 163281574) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID163281574
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2NCCC(=O)N2CC1=O
InChIInChI=1S/C12H21N3O2/c1-3-9(2)6-14-7-10-13-5-4-11(16)15(10)8-12(14)17/h9-10,13H,3-8H2,1-2H3
InChIKeyUVRAFRDLXFJLAE-UHFFFAOYSA-N
XLogP0.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione (CID 163281574) is 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione is CCC(C)CN1CC2NCCC(=O)N2CC1=O.
What is the InChIKey of 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is UVRAFRDLXFJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-9(2)6-14-7-10-13-5-4-11(16)15(10)8-12(14)17/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 239.32 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 163281574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).