2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine

C16H28N6S — CID 72881753

IUPAC2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
SMILESCCCCSc1nc(N)cc(N2CCN3CCN(C)CC3C2)n1
InChIInChI=1S/C16H28N6S/c1-3-4-9-23-16-18-14(17)10-15(19-16)22-8-7-21-6-5-20(2)11-13(21)12-22/h10,13H,3-9,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyCEQSUFWXUFOPDW-UHFFFAOYSA-N
MW336.51 g/mol
LogP1.39
Rot. Bonds5

About 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine

2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine (PubChem CID 72881753) has the molecular formula C16H28N6S and a molecular weight of 336.51 g/mol. Its IUPAC name is 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
PubChem CID72881753
Molecular FormulaC16H28N6S
Molecular Weight336.51 g/mol
Exact Mass336.21
IUPAC Name2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
SMILESCCCCSc1nc(N)cc(N2CCN3CCN(C)CC3C2)n1
InChIInChI=1S/C16H28N6S/c1-3-4-9-23-16-18-14(17)10-15(19-16)22-8-7-21-6-5-20(2)11-13(21)12-22/h10,13H,3-9,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyCEQSUFWXUFOPDW-UHFFFAOYSA-N
XLogP1.39
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
CID 72908836
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
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-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 72934449
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-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 72916955
(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 97187667
6-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-N-ethyl-N-methylpyrimidin-4-amine
CID 124824334
2-ethyl-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80935279
(4R)-4-[[(6-amino-2-butylsulfanylpyrimidin-4-yl)-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 97198180
6-(4-cyclopentylpiperazin-1-yl)-2-ethylpyrimidin-4-amine
CID 80934683

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine?
The IUPAC name of 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) is 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine is CCCCSc1nc(N)cc(N2CCN3CCN(C)CC3C2)n1.
What is the InChIKey of 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine?
The InChIKey is CEQSUFWXUFOPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6S/c1-3-4-9-23-16-18-14(17)10-15(19-16)22-8-7-21-6-5-20(2)11-13(21)12-22/h10,13H,3-9,11-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine?
2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine has a molecular weight of 336.51 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 72881753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).