N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide

C21H22N6O2 — CID 50847202

IUPACN-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCN1CC=C(c2ccccc2)CC1)c1nc(-c2ccncn2)no1
InChIInChI=1S/C21H22N6O2/c28-20(21-25-19(26-29-21)18-7-11-22-15-24-18)23-10-4-12-27-13-8-17(9-14-27)16-5-2-1-3-6-16/h1-3,5-8,11,15H,4,9-10,12-14H2,(H,23,28)
InChIKeyNQCKPVIUPKMYFJ-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.44
Rot. Bonds7

About N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide

N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50847202) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID50847202
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCN1CC=C(c2ccccc2)CC1)c1nc(-c2ccncn2)no1
InChIInChI=1S/C21H22N6O2/c28-20(21-25-19(26-29-21)18-7-11-22-15-24-18)23-10-4-12-27-13-8-17(9-14-27)16-5-2-1-3-6-16/h1-3,5-8,11,15H,4,9-10,12-14H2,(H,23,28)
InChIKeyNQCKPVIUPKMYFJ-UHFFFAOYSA-N
XLogP2.44
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide (CID 50847202) is N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide is O=C(NCCCN1CC=C(c2ccccc2)CC1)c1nc(-c2ccncn2)no1.
What is the InChIKey of N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NQCKPVIUPKMYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-20(21-25-19(26-29-21)18-7-11-22-15-24-18)23-10-4-12-27-13-8-17(9-14-27)16-5-2-1-3-6-16/h1-3,5-8,11,15H,4,9-10,12-14H2,(H,23,28).
What are the key properties of N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50847202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).