2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C28H33N7O2 — CID 143560974

About 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 143560974) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
• PubChem CID: 143560974
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
• SMILES: CC1CN(c2ccc(Cc3noc(C(C)(C)C)n3)cc2)CCN1c1nc(-c2ccncc2)cc(=O)n1C
• InChI: InChI=1S/C28H33N7O2/c1-19-18-34(22-8-6-20(7-9-22)16-24-31-26(37-32-24)28(2,3)4)14-15-35(19)27-30-23(17-25(36)33(27)5)21-10-12-29-13-11-21/h6-13,17,19H,14-16,18H2,1-5H3
• InChIKey: MTSDHUDXBUBCJM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 93.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?

The IUPAC name of 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 143560974) is 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

What is the SMILES notation for 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?

The canonical SMILES for 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CC1CN(c2ccc(Cc3noc(C(C)(C)C)n3)cc2)CCN1c1nc(-c2ccncc2)cc(=O)n1C.

What is the InChIKey of 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?

The InChIKey is MTSDHUDXBUBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-19-18-34(22-8-6-20(7-9-22)16-24-31-26(37-32-24)28(2,3)4)14-15-35(19)27-30-23(17-25(36)33(27)5)21-10-12-29-13-11-21/h6-13,17,19H,14-16,18H2,1-5H3.

What are the key properties of 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?

2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 499.62 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-2-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 143560974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).