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

C13H23N3O2 — CID 163281582

IUPAC6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2NCCC(=O)N2C(C)C1=O
InChIInChI=1S/C13H23N3O2/c1-4-9(2)7-15-8-11-14-6-5-12(17)16(11)10(3)13(15)18/h9-11,14H,4-8H2,1-3H3
InChIKeyTVRMWEVNWUEBCO-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.41
Rot. Bonds3

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

6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 163281582) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID163281582
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCC(C)CN1CC2NCCC(=O)N2C(C)C1=O
InChIInChI=1S/C13H23N3O2/c1-4-9(2)7-15-8-11-14-6-5-12(17)16(11)10(3)13(15)18/h9-11,14H,4-8H2,1-3H3
InChIKeyTVRMWEVNWUEBCO-UHFFFAOYSA-N
XLogP0.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione (CID 163281582) is 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione is CCC(C)CN1CC2NCCC(=O)N2C(C)C1=O.
What is the InChIKey of 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is TVRMWEVNWUEBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-9(2)7-15-8-11-14-6-5-12(17)16(11)10(3)13(15)18/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione?
6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 253.35 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 163281582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).