4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid

C21H26N4O4 — CID 22328821

IUPAC4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid
SMILESCCCC(=O)OC(C)c1nccc(N2CCN(C(=O)O)C(c3ccccc3)C2)n1
InChIInChI=1S/C21H26N4O4/c1-3-7-19(26)29-15(2)20-22-11-10-18(23-20)24-12-13-25(21(27)28)17(14-24)16-8-5-4-6-9-16/h4-6,8-11,15,17H,3,7,12-14H2,1-2H3,(H,27,28)
InChIKeyIKOFEWKJVKFTBE-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.42
Rot. Bonds6

About 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid

4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid (PubChem CID 22328821) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid
PubChem CID22328821
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid
SMILESCCCC(=O)OC(C)c1nccc(N2CCN(C(=O)O)C(c3ccccc3)C2)n1
InChIInChI=1S/C21H26N4O4/c1-3-7-19(26)29-15(2)20-22-11-10-18(23-20)24-12-13-25(21(27)28)17(14-24)16-8-5-4-6-9-16/h4-6,8-11,15,17H,3,7,12-14H2,1-2H3,(H,27,28)
InChIKeyIKOFEWKJVKFTBE-UHFFFAOYSA-N
XLogP3.42
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid (CID 22328821) is 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid is CCCC(=O)OC(C)c1nccc(N2CCN(C(=O)O)C(c3ccccc3)C2)n1.
What is the InChIKey of 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid?
The InChIKey is IKOFEWKJVKFTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-7-19(26)29-15(2)20-22-11-10-18(23-20)24-12-13-25(21(27)28)17(14-24)16-8-5-4-6-9-16/h4-6,8-11,15,17H,3,7,12-14H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid?
4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 22328821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).