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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Related Compounds

(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 95550282
(3R)-1-(5-chloro-2-pyridinyl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
CID 95556205
1-(4-methoxypyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 63136313
[(3S)-1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 95208187
1-(2-phenoxyethyl)cyclopropane-1-carboxylic acid
CID 66025511
1-(4-aminopyrimidin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 56870301
[1-(2-aminopyrimidin-4-yl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
CID 56757600
3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 64586238
(3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
CID 95435764
(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121048
2-[(3S)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine
CID 156550418
1-(4-methoxypyrimidin-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 55166350

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).