2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid

C25H42N2O5S — CID 59731263

IUPAC2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid
SMILESCCCCCCCCC(Oc1cc(C)nc(SC(CCCCCCCC)C(=O)O)n1)C(=O)O
InChIInChI=1S/C25H42N2O5S/c1-4-6-8-10-12-14-16-20(23(28)29)32-22-18-19(3)26-25(27-22)33-21(24(30)31)17-15-13-11-9-7-5-2/h18,20-21H,4-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyZGZKHEWBHPQMPA-UHFFFAOYSA-N
MW482.69 g/mol
LogP6.66
Rot. Bonds20

About 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid

2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid (PubChem CID 59731263) has the molecular formula C25H42N2O5S and a molecular weight of 482.69 g/mol. Its IUPAC name is 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid
PubChem CID59731263
Molecular FormulaC25H42N2O5S
Molecular Weight482.69 g/mol
Exact Mass482.28
IUPAC Name2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid
SMILESCCCCCCCCC(Oc1cc(C)nc(SC(CCCCCCCC)C(=O)O)n1)C(=O)O
InChIInChI=1S/C25H42N2O5S/c1-4-6-8-10-12-14-16-20(23(28)29)32-22-18-19(3)26-25(27-22)33-21(24(30)31)17-15-13-11-9-7-5-2/h18,20-21H,4-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyZGZKHEWBHPQMPA-UHFFFAOYSA-N
XLogP6.66
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 56.66
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 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid?
The IUPAC name of 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid (CID 59731263) is 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid.
What is the SMILES notation for 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid?
The canonical SMILES for 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid is CCCCCCCCC(Oc1cc(C)nc(SC(CCCCCCCC)C(=O)O)n1)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid?
The InChIKey is ZGZKHEWBHPQMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O5S/c1-4-6-8-10-12-14-16-20(23(28)29)32-22-18-19(3)26-25(27-22)33-21(24(30)31)17-15-13-11-9-7-5-2/h18,20-21H,4-17H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid?
2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid has a molecular weight of 482.69 g/mol, XLogP of 6.66, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid is sourced from PubChem (CID 59731263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).