3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide

C29H30N6O3 — CID 122190824

About 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide

3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide (PubChem CID 122190824) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
• PubChem CID: 122190824
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
• SMILES: COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(N(C)C)c4)cc3)ncn2)cc1
• InChI: InChI=1S/C29H30N6O3/c1-35(2)24-6-4-5-22(17-24)29(37)31-16-15-30-28(36)21-9-7-20(8-10-21)26-18-27(33-19-32-26)34-23-11-13-25(38-3)14-12-23/h4-14,17-19H,15-16H2,1-3H3,(H,30,36)(H,31,37)(H,32,33,34)
• InChIKey: KXAYALPFYVNKDH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?

The IUPAC name of 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide (CID 122190824) is 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide.

What is the SMILES notation for 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?

The canonical SMILES for 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(N(C)C)c4)cc3)ncn2)cc1.

What is the InChIKey of 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?

The InChIKey is KXAYALPFYVNKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-35(2)24-6-4-5-22(17-24)29(37)31-16-15-30-28(36)21-9-7-20(8-10-21)26-18-27(33-19-32-26)34-23-11-13-25(38-3)14-12-23/h4-14,17-19H,15-16H2,1-3H3,(H,30,36)(H,31,37)(H,32,33,34).

What are the key properties of 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide?

3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide has a molecular weight of 510.60 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide is sourced from PubChem (CID 122190824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).