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

C18H20N6O — CID 91893650

IUPAC3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(c3ncncc3-c3nc(C)no3)CC2)cc1
InChIInChI=1S/C18H20N6O/c1-13-3-5-15(6-4-13)23-7-9-24(10-8-23)17-16(11-19-12-20-17)18-21-14(2)22-25-18/h3-6,11-12H,7-10H2,1-2H3
InChIKeyWSNNOFLNSRUJDN-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.47
Rot. Bonds3

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

3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole (PubChem CID 91893650) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole
PubChem CID91893650
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole
SMILESCc1ccc(N2CCN(c3ncncc3-c3nc(C)no3)CC2)cc1
InChIInChI=1S/C18H20N6O/c1-13-3-5-15(6-4-13)23-7-9-24(10-8-23)17-16(11-19-12-20-17)18-21-14(2)22-25-18/h3-6,11-12H,7-10H2,1-2H3
InChIKeyWSNNOFLNSRUJDN-UHFFFAOYSA-N
XLogP2.47
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole (CID 91893650) is 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole is Cc1ccc(N2CCN(c3ncncc3-c3nc(C)no3)CC2)cc1.
What is the InChIKey of 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole?
The InChIKey is WSNNOFLNSRUJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-3-5-15(6-4-13)23-7-9-24(10-8-23)17-16(11-19-12-20-17)18-21-14(2)22-25-18/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole?
3-methyl-5-[4-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole has a molecular weight of 336.40 g/mol, XLogP of 2.47, 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-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 91893650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).