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

C17H29N5OS — CID 72934449

IUPAC2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
SMILESCCCCSc1nc(N)cc(N2CCC(CC(=O)N(C)C)CC2)n1
InChIInChI=1S/C17H29N5OS/c1-4-5-10-24-17-19-14(18)12-15(20-17)22-8-6-13(7-9-22)11-16(23)21(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyHWRIHCCCTUQEPE-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.65
Rot. Bonds7

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

2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide (PubChem CID 72934449) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
PubChem CID72934449
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC Name2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
SMILESCCCCSc1nc(N)cc(N2CCC(CC(=O)N(C)C)CC2)n1
InChIInChI=1S/C17H29N5OS/c1-4-5-10-24-17-19-14(18)12-15(20-17)22-8-6-13(7-9-22)11-16(23)21(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyHWRIHCCCTUQEPE-UHFFFAOYSA-N
XLogP2.65
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide (CID 72934449) is 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide is CCCCSc1nc(N)cc(N2CCC(CC(=O)N(C)C)CC2)n1.
What is the InChIKey of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
The InChIKey is HWRIHCCCTUQEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-4-5-10-24-17-19-14(18)12-15(20-17)22-8-6-13(7-9-22)11-16(23)21(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide has a molecular weight of 351.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72934449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).