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

C21H20N2O3S — CID 162394908

IUPAC4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)O)n2)cc1
InChIInChI=1S/C21H20N2O3S/c1-26-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-21(23-19)27-13-5-8-20(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,25)
InChIKeyJTOIMRUYLXPBJN-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.78
Rot. Bonds8

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

4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid (PubChem CID 162394908) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid
PubChem CID162394908
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)O)n2)cc1
InChIInChI=1S/C21H20N2O3S/c1-26-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-21(23-19)27-13-5-8-20(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,25)
InChIKeyJTOIMRUYLXPBJN-UHFFFAOYSA-N
XLogP4.78
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid (CID 162394908) is 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid is COc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)O)n2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid?
The InChIKey is JTOIMRUYLXPBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-26-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-21(23-19)27-13-5-8-20(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,24,25).
What are the key properties of 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid?
4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 162394908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).