2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid

C32H41N3O5 — CID 10143872

IUPAC2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCn1c(CC)nc(-c2ccccc2)cc1=O)C(=O)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C32H41N3O5/c1-5-7-8-9-13-20-34(30(37)25-16-18-26(19-17-25)40-32(3,4)31(38)39)21-22-35-28(6-2)33-27(23-29(35)36)24-14-11-10-12-15-24/h10-12,14-19,23H,5-9,13,20-22H2,1-4H3,(H,38,39)
InChIKeyXPZCEIJQGATNQN-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.83
Rot. Bonds15

About 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10143872) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid
PubChem CID10143872
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Name2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCn1c(CC)nc(-c2ccccc2)cc1=O)C(=O)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C32H41N3O5/c1-5-7-8-9-13-20-34(30(37)25-16-18-26(19-17-25)40-32(3,4)31(38)39)21-22-35-28(6-2)33-27(23-29(35)36)24-14-11-10-12-15-24/h10-12,14-19,23H,5-9,13,20-22H2,1-4H3,(H,38,39)
InChIKeyXPZCEIJQGATNQN-UHFFFAOYSA-N
XLogP5.83
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
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-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid (CID 10143872) is 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid is CCCCCCCN(CCn1c(CC)nc(-c2ccccc2)cc1=O)C(=O)c1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XPZCEIJQGATNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-5-7-8-9-13-20-34(30(37)25-16-18-26(19-17-25)40-32(3,4)31(38)39)21-22-35-28(6-2)33-27(23-29(35)36)24-14-11-10-12-15-24/h10-12,14-19,23H,5-9,13,20-22H2,1-4H3,(H,38,39).
What are the key properties of 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 547.70 g/mol, XLogP of 5.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10143872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).