6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one

C29H35ClN8O — CID 71223909

About 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one

6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 71223909) has the molecular formula C29H35ClN8O and a molecular weight of 547.11 g/mol. Its IUPAC name is 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71223909
• Molecular Formula: C29H35ClN8O
• Molecular Weight: 547.11 g/mol
• Exact Mass: 546.26
• IUPAC Name: 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one
• SMILES: Cc1cccc(Cl)c1-n1nc(C)c2nc(Nc3ccc(N4CCN(CCCN(C)C)CC4)cc3)ncc2c1=O
• InChI: InChI=1S/C29H35ClN8O/c1-20-7-5-8-25(30)27(20)38-28(39)24-19-31-29(33-26(24)21(2)34-38)32-22-9-11-23(12-10-22)37-17-15-36(16-18-37)14-6-13-35(3)4/h5,7-12,19H,6,13-18H2,1-4H3,(H,31,32,33)
• InChIKey: VWKIHLYIXGDSNE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.11
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one (CID 71223909) is 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one is Cc1cccc(Cl)c1-n1nc(C)c2nc(Nc3ccc(N4CCN(CCCN(C)C)CC4)cc3)ncc2c1=O.

What is the InChIKey of 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one?

The InChIKey is VWKIHLYIXGDSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O/c1-20-7-5-8-25(30)27(20)38-28(39)24-19-31-29(33-26(24)21(2)34-38)32-22-9-11-23(12-10-22)37-17-15-36(16-18-37)14-6-13-35(3)4/h5,7-12,19H,6,13-18H2,1-4H3,(H,31,32,33).

What are the key properties of 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one?

6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 547.11 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71223909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).