6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid

C23H24N2O3S — CID 162395258

IUPAC6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCCCC(=O)O)n2)cc1
InChIInChI=1S/C23H24N2O3S/c1-28-19-13-11-18(12-14-19)21-16-20(17-8-4-2-5-9-17)24-23(25-21)29-15-7-3-6-10-22(26)27/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,26,27)
InChIKeyAIWBYZPYMSLRSA-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.56
Rot. Bonds10

About 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid

6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 162395258) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID162395258
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCCCC(=O)O)n2)cc1
InChIInChI=1S/C23H24N2O3S/c1-28-19-13-11-18(12-14-19)21-16-20(17-8-4-2-5-9-17)24-23(25-21)29-15-7-3-6-10-22(26)27/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,26,27)
InChIKeyAIWBYZPYMSLRSA-UHFFFAOYSA-N
XLogP5.56
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid (CID 162395258) is 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid is COc1ccc(-c2cc(-c3ccccc3)nc(SCCCCCC(=O)O)n2)cc1.
What is the InChIKey of 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid?
The InChIKey is AIWBYZPYMSLRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-28-19-13-11-18(12-14-19)21-16-20(17-8-4-2-5-9-17)24-23(25-21)29-15-7-3-6-10-22(26)27/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,26,27).
What are the key properties of 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid?
6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 408.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid is sourced from PubChem (CID 162395258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).