1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone

C19H19ClN6O3 — CID 68687622

IUPAC1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESNc1ncc(Cl)c(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1
InChIInChI=1S/C19H19ClN6O3/c20-13-10-22-19(21)23-16(13)18-24-17(25-29-18)14-8-4-5-9-26(14)15(27)11-28-12-6-2-1-3-7-12/h1-3,6-7,10,14H,4-5,8-9,11H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyJPLQZXXJZAJQIO-CQSZACIVSA-N
MW414.85 g/mol
LogP2.89
Rot. Bonds5

About 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 68687622) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID68687622
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC Name1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESNc1ncc(Cl)c(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1
InChIInChI=1S/C19H19ClN6O3/c20-13-10-22-19(21)23-16(13)18-24-17(25-29-18)14-8-4-5-9-26(14)15(27)11-28-12-6-2-1-3-7-12/h1-3,6-7,10,14H,4-5,8-9,11H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyJPLQZXXJZAJQIO-CQSZACIVSA-N
XLogP2.89
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone (CID 68687622) is 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone is Nc1ncc(Cl)c(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1.
What is the InChIKey of 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is JPLQZXXJZAJQIO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c20-13-10-22-19(21)23-16(13)18-24-17(25-29-18)14-8-4-5-9-26(14)15(27)11-28-12-6-2-1-3-7-12/h1-3,6-7,10,14H,4-5,8-9,11H2,(H2,21,22,23)/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 414.85 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-(2-amino-5-chloropyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68687622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).