2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid

C25H42N2O4S — CID 58661299

IUPAC2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid
SMILESCCCCCCCCCC(CCCCCCC)C(=O)Oc1cc(C)nc(SCC(=O)O)n1
InChIInChI=1S/C25H42N2O4S/c1-4-6-8-10-11-13-15-17-21(16-14-12-9-7-5-2)24(30)31-22-18-20(3)26-25(27-22)32-19-23(28)29/h18,21H,4-17,19H2,1-3H3,(H,28,29)
InChIKeyIGPDBMKFEMOLPJ-UHFFFAOYSA-N
MW466.69 g/mol
LogP6.98
Rot. Bonds19

About 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid

2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid (PubChem CID 58661299) has the molecular formula C25H42N2O4S and a molecular weight of 466.69 g/mol. Its IUPAC name is 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid
PubChem CID58661299
Molecular FormulaC25H42N2O4S
Molecular Weight466.69 g/mol
Exact Mass466.29
IUPAC Name2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid
SMILESCCCCCCCCCC(CCCCCCC)C(=O)Oc1cc(C)nc(SCC(=O)O)n1
InChIInChI=1S/C25H42N2O4S/c1-4-6-8-10-11-13-15-17-21(16-14-12-9-7-5-2)24(30)31-22-18-20(3)26-25(27-22)32-19-23(28)29/h18,21H,4-17,19H2,1-3H3,(H,28,29)
InChIKeyIGPDBMKFEMOLPJ-UHFFFAOYSA-N
XLogP6.98
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(1-Carboxynonylsulfanyl)-6-methylpyrimidin-4-yl]oxydecanoic acid
CID 59731263
Ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate
CID 139877698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid (CID 58661299) is 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid is CCCCCCCCCC(CCCCCCC)C(=O)Oc1cc(C)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is IGPDBMKFEMOLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4S/c1-4-6-8-10-11-13-15-17-21(16-14-12-9-7-5-2)24(30)31-22-18-20(3)26-25(27-22)32-19-23(28)29/h18,21H,4-17,19H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid?
2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 466.69 g/mol, XLogP of 6.98, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-heptylundecanoyloxy)-6-methylpyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 58661299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).