(Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine

C23H27N7O5 — CID 46847300

About (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine

(Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine (PubChem CID 46847300) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
• PubChem CID: 46847300
• Molecular Formula: C23H27N7O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.21
• IUPAC Name: (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
• SMILES: COc1ccc(/C(C)=N\Oc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C23H27N7O5/c1-14(2)20-26-22(34-28-20)17-9-11-29(12-10-17)21-19(30(31)32)23(25-13-24-21)35-27-15(3)16-5-7-18(33-4)8-6-16/h5-8,13-14,17H,9-12H2,1-4H3/b27-15-
• InChIKey: BUVRSIXJLJLLPK-DICXZTSXSA-N
• XLogP: 4.09
• TPSA: 141.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?

The IUPAC name of (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine (CID 46847300) is (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine.

What is the SMILES notation for (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?

The canonical SMILES for (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine is COc1ccc(/C(C)=N\Oc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1.

What is the InChIKey of (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?

The InChIKey is BUVRSIXJLJLLPK-DICXZTSXSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-14(2)20-26-22(34-28-20)17-9-11-29(12-10-17)21-19(30(31)32)23(25-13-24-21)35-27-15(3)16-5-7-18(33-4)8-6-16/h5-8,13-14,17H,9-12H2,1-4H3/b27-15-.

What are the key properties of (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?

(Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine has a molecular weight of 481.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(4-methoxyphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine is sourced from PubChem (CID 46847300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).