N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide

C26H47N5OS — CID 68579829

IUPACN-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc(N2CCC(N)CC2)nc(SC)n1
InChIInChI=1S/C26H47N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)28-23-21-24(30-26(29-23)33-2)31-19-17-22(27)18-20-31/h21-22H,3-20,27H2,1-2H3,(H,28,29,30,32)
InChIKeyLVANAQZPJPUFON-UHFFFAOYSA-N
MW477.76 g/mol
LogP6.55
Rot. Bonds17

About N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide

N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide (PubChem CID 68579829) has the molecular formula C26H47N5OS and a molecular weight of 477.76 g/mol. Its IUPAC name is N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide.

Molecular Properties

Compound NameN-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide
PubChem CID68579829
Molecular FormulaC26H47N5OS
Molecular Weight477.76 g/mol
Exact Mass477.35
IUPAC NameN-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cc(N2CCC(N)CC2)nc(SC)n1
InChIInChI=1S/C26H47N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)28-23-21-24(30-26(29-23)33-2)31-19-17-22(27)18-20-31/h21-22H,3-20,27H2,1-2H3,(H,28,29,30,32)
InChIKeyLVANAQZPJPUFON-UHFFFAOYSA-N
XLogP6.55
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.76
LogP ≤ 56.55
H-Bond Donors ≤ 52
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 N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide?
The IUPAC name of N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide (CID 68579829) is N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide.
What is the SMILES notation for N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide?
The canonical SMILES for N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cc(N2CCC(N)CC2)nc(SC)n1.
What is the InChIKey of N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide?
The InChIKey is LVANAQZPJPUFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(32)28-23-21-24(30-26(29-23)33-2)31-19-17-22(27)18-20-31/h21-22H,3-20,27H2,1-2H3,(H,28,29,30,32).
What are the key properties of N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide?
N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide has a molecular weight of 477.76 g/mol, XLogP of 6.55, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide is sourced from PubChem (CID 68579829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).