5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

C13H17ClN6O2 — CID 75380996

IUPAC5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ncc(Cl)c(N2CCN(Cc3nc(C)no3)CC2)n1
InChIInChI=1S/C13H17ClN6O2/c1-9-16-11(22-18-9)8-19-3-5-20(6-4-19)12-10(14)7-15-13(17-12)21-2/h7H,3-6,8H2,1-2H3
InChIKeySSHHWSJEPLEIBF-UHFFFAOYSA-N
MW324.77 g/mol
LogP1.15
Rot. Bonds4

About 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 75380996) has the molecular formula C13H17ClN6O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID75380996
Molecular FormulaC13H17ClN6O2
Molecular Weight324.77 g/mol
Exact Mass324.11
IUPAC Name5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ncc(Cl)c(N2CCN(Cc3nc(C)no3)CC2)n1
InChIInChI=1S/C13H17ClN6O2/c1-9-16-11(22-18-9)8-19-3-5-20(6-4-19)12-10(14)7-15-13(17-12)21-2/h7H,3-6,8H2,1-2H3
InChIKeySSHHWSJEPLEIBF-UHFFFAOYSA-N
XLogP1.15
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 75380996) is 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is COc1ncc(Cl)c(N2CCN(Cc3nc(C)no3)CC2)n1.
What is the InChIKey of 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is SSHHWSJEPLEIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O2/c1-9-16-11(22-18-9)8-19-3-5-20(6-4-19)12-10(14)7-15-13(17-12)21-2/h7H,3-6,8H2,1-2H3.
What are the key properties of 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 324.77 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 75380996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).