2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C17H30N6OS — CID 72916955

IUPAC2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCCCCSc1nc(N)cc(N2CCCN(CC(=O)N(C)C)CC2)n1
InChIInChI=1S/C17H30N6OS/c1-4-5-11-25-17-19-14(18)12-15(20-17)23-8-6-7-22(9-10-23)13-16(24)21(2)3/h12H,4-11,13H2,1-3H3,(H2,18,19,20)
InChIKeyALBXRCLTBGJLNU-UHFFFAOYSA-N
MW366.54 g/mol
LogP1.55
Rot. Bonds7

About 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 72916955) has the molecular formula C17H30N6OS and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID72916955
Molecular FormulaC17H30N6OS
Molecular Weight366.54 g/mol
Exact Mass366.22
IUPAC Name2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCCCCSc1nc(N)cc(N2CCCN(CC(=O)N(C)C)CC2)n1
InChIInChI=1S/C17H30N6OS/c1-4-5-11-25-17-19-14(18)12-15(20-17)23-8-6-7-22(9-10-23)13-16(24)21(2)3/h12H,4-11,13H2,1-3H3,(H2,18,19,20)
InChIKeyALBXRCLTBGJLNU-UHFFFAOYSA-N
XLogP1.55
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 72916955) is 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CCCCSc1nc(N)cc(N2CCCN(CC(=O)N(C)C)CC2)n1.
What is the InChIKey of 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is ALBXRCLTBGJLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6OS/c1-4-5-11-25-17-19-14(18)12-15(20-17)23-8-6-7-22(9-10-23)13-16(24)21(2)3/h12H,4-11,13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 366.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72916955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).