5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole

C25H27N7O — CID 56584811

IUPAC5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccccn2)nc(N2CCN(C(C)c3nc(-c4ccccc4)no3)CC2)c1C
InChIInChI=1S/C25H27N7O/c1-17-18(2)27-23(21-11-7-8-12-26-21)28-24(17)32-15-13-31(14-16-32)19(3)25-29-22(30-33-25)20-9-5-4-6-10-20/h4-12,19H,13-16H2,1-3H3
InChIKeyFKSYLYVUXQGCNV-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.09
Rot. Bonds5

About 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole

5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 56584811) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID56584811
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccccn2)nc(N2CCN(C(C)c3nc(-c4ccccc4)no3)CC2)c1C
InChIInChI=1S/C25H27N7O/c1-17-18(2)27-23(21-11-7-8-12-26-21)28-24(17)32-15-13-31(14-16-32)19(3)25-29-22(30-33-25)20-9-5-4-6-10-20/h4-12,19H,13-16H2,1-3H3
InChIKeyFKSYLYVUXQGCNV-UHFFFAOYSA-N
XLogP4.09
TPSA84.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole (CID 56584811) is 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole is Cc1nc(-c2ccccn2)nc(N2CCN(C(C)c3nc(-c4ccccc4)no3)CC2)c1C.
What is the InChIKey of 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is FKSYLYVUXQGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-17-18(2)27-23(21-11-7-8-12-26-21)28-24(17)32-15-13-31(14-16-32)19(3)25-29-22(30-33-25)20-9-5-4-6-10-20/h4-12,19H,13-16H2,1-3H3.
What are the key properties of 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole?
5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 441.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 56584811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).