2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane

C27H34N8O3 — CID 159212255

About 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane

2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane (PubChem CID 159212255) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane.

Molecular Properties

• Compound Name: 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane
• PubChem CID: 159212255
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane
• SMILES: C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1
• InChI: InChI=1S/C26H30N8O3.CH4/c1-17-13-23(32(4)12-11-31(2)3)24(34(36)37)14-21(17)30-26-28-10-9-20(29-26)19-15-33(16-25(27)35)22-8-6-5-7-18(19)22;/h5-10,13-15H,11-12,16H2,1-4H3,(H2,27,35)(H,28,29,30);1H4
• InChIKey: KQQCZRQOLSTSTR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 135.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane?

The IUPAC name of 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane (CID 159212255) is 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane.

What is the SMILES notation for 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane?

The canonical SMILES for 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane is C.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(N)=O)c3ccccc23)n1.

What is the InChIKey of 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane?

The InChIKey is KQQCZRQOLSTSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3.CH4/c1-17-13-23(32(4)12-11-31(2)3)24(34(36)37)14-21(17)30-26-28-10-9-20(29-26)19-15-33(16-25(27)35)22-8-6-5-7-18(19)22;/h5-10,13-15H,11-12,16H2,1-4H3,(H2,27,35)(H,28,29,30);1H4.

What are the key properties of 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane?

2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane has a molecular weight of 518.62 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane is sourced from PubChem (CID 159212255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).