1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

C18H22N4O3 — CID 56872755

IUPAC1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
SMILESNc1ccnc(N2CCCC(CCOc3ccccc3)(C(=O)O)C2)n1
InChIInChI=1S/C18H22N4O3/c19-15-7-10-20-17(21-15)22-11-4-8-18(13-22,16(23)24)9-12-25-14-5-2-1-3-6-14/h1-3,5-7,10H,4,8-9,11-13H2,(H,23,24)(H2,19,20,21)
InChIKeyIPVYDFWLFJJURA-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.20
Rot. Bonds6

About 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid (PubChem CID 56872755) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
PubChem CID56872755
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
SMILESNc1ccnc(N2CCCC(CCOc3ccccc3)(C(=O)O)C2)n1
InChIInChI=1S/C18H22N4O3/c19-15-7-10-20-17(21-15)22-11-4-8-18(13-22,16(23)24)9-12-25-14-5-2-1-3-6-14/h1-3,5-7,10H,4,8-9,11-13H2,(H,23,24)(H2,19,20,21)
InChIKeyIPVYDFWLFJJURA-UHFFFAOYSA-N
XLogP2.20
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid (CID 56872755) is 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid is Nc1ccnc(N2CCCC(CCOc3ccccc3)(C(=O)O)C2)n1.
What is the InChIKey of 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is IPVYDFWLFJJURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-15-7-10-20-17(21-15)22-11-4-8-18(13-22,16(23)24)9-12-25-14-5-2-1-3-6-14/h1-3,5-7,10H,4,8-9,11-13H2,(H,23,24)(H2,19,20,21).
What are the key properties of 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid?
1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56872755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).