2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid

C18H22N2O5 — CID 67737510

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid
SMILESCCCCCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
InChIInChI=1S/C18H22N2O5/c1-4-5-6-8-12-9-7-10-13(16(12)17(21)22)25-18-19-14(23-2)11-15(20-18)24-3/h7,9-11H,4-6,8H2,1-3H3,(H,21,22)
InChIKeyFYKDIHYINFYBJG-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.72
Rot. Bonds9

About 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid

2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid (PubChem CID 67737510) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid
PubChem CID67737510
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid
SMILESCCCCCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
InChIInChI=1S/C18H22N2O5/c1-4-5-6-8-12-9-7-10-13(16(12)17(21)22)25-18-19-14(23-2)11-15(20-18)24-3/h7,9-11H,4-6,8H2,1-3H3,(H,21,22)
InChIKeyFYKDIHYINFYBJG-UHFFFAOYSA-N
XLogP3.72
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic 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-decyl-6-methoxybenzoic acid
CID 20757679
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(6-methyl-2-pyridinyl)benzoic acid
CID 19050637
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
sodium 2-carboxy-3-tetradecylphenolate
CID 101311322
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid (CID 67737510) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid is CCCCCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid?
The InChIKey is FYKDIHYINFYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-5-6-8-12-9-7-10-13(16(12)17(21)22)25-18-19-14(23-2)11-15(20-18)24-3/h7,9-11H,4-6,8H2,1-3H3,(H,21,22).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid?
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid has a molecular weight of 346.38 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid is sourced from PubChem (CID 67737510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).