3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

C12H16N6O — CID 18146923

IUPAC3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1noc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C12H16N6O/c1-10-15-11(19-16-10)9-17-5-7-18(8-6-17)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3
InChIKeyKDUXWFKCKFHTLW-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.49
Rot. Bonds3

About 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 18146923) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID18146923
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1noc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C12H16N6O/c1-10-15-11(19-16-10)9-17-5-7-18(8-6-17)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3
InChIKeyKDUXWFKCKFHTLW-UHFFFAOYSA-N
XLogP0.49
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 18146923) is 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is Cc1noc(CN2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is KDUXWFKCKFHTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-10-15-11(19-16-10)9-17-5-7-18(8-6-17)12-13-3-2-4-14-12/h2-4H,5-9H2,1H3.
What are the key properties of 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 260.30 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 18146923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).