2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide

C35H43N7O4 — CID 87691109

About 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide

2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide (PubChem CID 87691109) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
• PubChem CID: 87691109
• Molecular Formula: C35H43N7O4
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.34
• IUPAC Name: 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
• SMILES: COOc1nc(Nc2ccc(N3CCN(CCCN(C)C)CC3)cc2)nc(Oc2ccccc2)c1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C35H43N7O4/c1-25-11-9-12-26(2)31(25)37-32(43)30-33(45-29-13-7-6-8-14-29)38-35(39-34(30)46-44-5)36-27-15-17-28(18-16-27)42-23-21-41(22-24-42)20-10-19-40(3)4/h6-9,11-18H,10,19-24H2,1-5H3,(H,37,43)(H,36,38,39)
• InChIKey: ASFQLHDOBHBWQZ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide (CID 87691109) is 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide is COOc1nc(Nc2ccc(N3CCN(CCCN(C)C)CC3)cc2)nc(Oc2ccccc2)c1C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?

The InChIKey is ASFQLHDOBHBWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-25-11-9-12-26(2)31(25)37-32(43)30-33(45-29-13-7-6-8-14-29)38-35(39-34(30)46-44-5)36-27-15-17-28(18-16-27)42-23-21-41(22-24-42)20-10-19-40(3)4/h6-9,11-18H,10,19-24H2,1-5H3,(H,37,43)(H,36,38,39).

What are the key properties of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?

2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 87691109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).