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

C13H16ClN5O2 — CID 75471552

IUPAC5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ncc(Cl)c(N2CCC(c3nc(C)no3)CC2)n1
InChIInChI=1S/C13H16ClN5O2/c1-8-16-12(21-18-8)9-3-5-19(6-4-9)11-10(14)7-15-13(17-11)20-2/h7,9H,3-6H2,1-2H3
InChIKeyWKCASJXUXYMZFR-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.21
Rot. Bonds3

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

5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 75471552) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID75471552
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ncc(Cl)c(N2CCC(c3nc(C)no3)CC2)n1
InChIInChI=1S/C13H16ClN5O2/c1-8-16-12(21-18-8)9-3-5-19(6-4-9)11-10(14)7-15-13(17-11)20-2/h7,9H,3-6H2,1-2H3
InChIKeyWKCASJXUXYMZFR-UHFFFAOYSA-N
XLogP2.21
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole (CID 75471552) is 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole is COc1ncc(Cl)c(N2CCC(c3nc(C)no3)CC2)n1.
What is the InChIKey of 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is WKCASJXUXYMZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-8-16-12(21-18-8)9-3-5-19(6-4-9)11-10(14)7-15-13(17-11)20-2/h7,9H,3-6H2,1-2H3.
What are the key properties of 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 309.76 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 75471552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).