2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C16H24N6O2S — CID 72875699

IUPAC2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCCCSc1nc(N)cc(N2CCN3C(=O)CN(C)C(=O)C3C2)n1
InChIInChI=1S/C16H24N6O2S/c1-3-4-7-25-16-18-12(17)8-13(19-16)21-5-6-22-11(9-21)15(24)20(2)10-14(22)23/h8,11H,3-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyDXEXHFHFQHVLEM-UHFFFAOYSA-N
MW364.48 g/mol
LogP0.44
Rot. Bonds5

About 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 72875699) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID72875699
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Name2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCCCSc1nc(N)cc(N2CCN3C(=O)CN(C)C(=O)C3C2)n1
InChIInChI=1S/C16H24N6O2S/c1-3-4-7-25-16-18-12(17)8-13(19-16)21-5-6-22-11(9-21)15(24)20(2)10-14(22)23/h8,11H,3-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyDXEXHFHFQHVLEM-UHFFFAOYSA-N
XLogP0.44
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
CID 72881753
6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
CID 72908836
5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 72913791
(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130079
2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 72916955
1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72928546
2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 72934449
(9aR)-2-(5-ethylpyrimidin-2-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 97200642
(4R)-4-[[(6-amino-2-butylsulfanylpyrimidin-4-yl)-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 97198180
(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 97187667
(9aS)-2-(2-amino-6-methyl-5-prop-2-enylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 97201492
2-(6-amino-2-propylpyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863604

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 72875699) is 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CCCCSc1nc(N)cc(N2CCN3C(=O)CN(C)C(=O)C3C2)n1.
What is the InChIKey of 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is DXEXHFHFQHVLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2S/c1-3-4-7-25-16-18-12(17)8-13(19-16)21-5-6-22-11(9-21)15(24)20(2)10-14(22)23/h8,11H,3-7,9-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 364.48 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 72875699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).