(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C15H23N5OS — CID 133130079

IUPAC(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCCSc1nc(N)cc(N2C[C@H]3CC[C@@H](C2)C(=O)N3)n1
InChIInChI=1S/C15H23N5OS/c1-2-3-6-22-15-18-12(16)7-13(19-15)20-8-10-4-5-11(9-20)17-14(10)21/h7,10-11H,2-6,8-9H2,1H3,(H,17,21)(H2,16,18,19)/t10-,11+/m0/s1
InChIKeyDATOYGUXLVGLDI-WDEREUQCSA-N
MW321.45 g/mol
LogP1.67
Rot. Bonds5

About (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133130079) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133130079
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCCSc1nc(N)cc(N2C[C@H]3CC[C@@H](C2)C(=O)N3)n1
InChIInChI=1S/C15H23N5OS/c1-2-3-6-22-15-18-12(16)7-13(19-15)20-8-10-4-5-11(9-20)17-14(10)21/h7,10-11H,2-6,8-9H2,1H3,(H,17,21)(H2,16,18,19)/t10-,11+/m0/s1
InChIKeyDATOYGUXLVGLDI-WDEREUQCSA-N
XLogP1.67
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
(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
2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
CID 72905847
2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
CID 97202528
2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine
CID 13285556

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133130079) is (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCCSc1nc(N)cc(N2C[C@H]3CC[C@@H](C2)C(=O)N3)n1.
What is the InChIKey of (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is DATOYGUXLVGLDI-WDEREUQCSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-2-3-6-22-15-18-12(16)7-13(19-15)20-8-10-4-5-11(9-20)17-14(10)21/h7,10-11H,2-6,8-9H2,1H3,(H,17,21)(H2,16,18,19)/t10-,11+/m0/s1.
What are the key properties of (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 321.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133130079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).