6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine

C24H26ClN5O4 — CID 23491468

About 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine

6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23491468) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
• PubChem CID: 23491468
• Molecular Formula: C24H26ClN5O4
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.17
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
• SMILES: COc1cc(OC)c(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C24H26ClN5O4/c1-33-20-14-21(34-2)19(13-18(20)25)28-23-22(30(31)32)24(27-15-26-23)29-10-8-17(9-11-29)12-16-6-4-3-5-7-16/h3-7,13-15,17H,8-12H2,1-2H3,(H,26,27,28)
• InChIKey: QPKJWSFGFPGGHB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine (CID 23491468) is 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine is COc1cc(OC)c(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1Cl.

What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?

The InChIKey is QPKJWSFGFPGGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-33-20-14-21(34-2)19(13-18(20)25)28-23-22(30(31)32)24(27-15-26-23)29-10-8-17(9-11-29)12-16-6-4-3-5-7-16/h3-7,13-15,17H,8-12H2,1-2H3,(H,26,27,28).

What are the key properties of 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?

6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 483.96 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).