5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine

C25H24Cl2N6O4 — CID 87320161

About 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine

5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine (PubChem CID 87320161) has the molecular formula C25H24Cl2N6O4 and a molecular weight of 543.41 g/mol. Its IUPAC name is 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine.

Molecular Properties

• Compound Name: 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine
• PubChem CID: 87320161
• Molecular Formula: C25H24Cl2N6O4
• Molecular Weight: 543.41 g/mol
• Exact Mass: 542.12
• IUPAC Name: 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine
• SMILES: O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cnc(N3CCCCC3)nc2)ccc1Cl
• InChI: InChI=1S/C25H24Cl2N6O4/c26-19-6-4-16(12-23(19)32(34)35)21-8-9-22(17-5-7-20(27)24(13-17)33(36)37)31(21)18-14-28-25(29-15-18)30-10-2-1-3-11-30/h4-7,12-15,21-22H,1-3,8-11H2/t21-,22-/m1/s1
• InChIKey: OEJKPJARWCZTLY-FGZHOGPDSA-N
• XLogP: 6.67
• TPSA: 118.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine?

The IUPAC name of 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine (CID 87320161) is 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine.

What is the SMILES notation for 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine?

The canonical SMILES for 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cnc(N3CCCCC3)nc2)ccc1Cl.

What is the InChIKey of 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine?

The InChIKey is OEJKPJARWCZTLY-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H24Cl2N6O4/c26-19-6-4-16(12-23(19)32(34)35)21-8-9-22(17-5-7-20(27)24(13-17)33(36)37)31(21)18-14-28-25(29-15-18)30-10-2-1-3-11-30/h4-7,12-15,21-22H,1-3,8-11H2/t21-,22-/m1/s1.

What are the key properties of 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine?

5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine has a molecular weight of 543.41 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 87320161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).