methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate

C31H41N7O6 — CID 158702374

About methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate

methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 158702374) has the molecular formula C31H41N7O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 158702374
• Molecular Formula: C31H41N7O6
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.31
• IUPAC Name: methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3c(OC)cccc23)n1
• InChI: InChI=1S/C30H37N7O6.CH4/c1-18(2)43-29(38)20-16-31-30(33-27(20)21-17-36(6)28-19(21)10-9-11-25(28)41-7)32-22-14-24(37(39)40)23(15-26(22)42-8)35(5)13-12-34(3)4;/h9-11,14-18H,12-13H2,1-8H3,(H,31,32,33);1H4
• InChIKey: IHRWLROAGUMIDY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 137.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 158702374) is methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate is C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3c(OC)cccc23)n1.

What is the InChIKey of methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is IHRWLROAGUMIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O6.CH4/c1-18(2)43-29(38)20-16-31-30(33-27(20)21-17-36(6)28-19(21)10-9-11-25(28)41-7)32-22-14-24(37(39)40)23(15-26(22)42-8)35(5)13-12-34(3)4;/h9-11,14-18H,12-13H2,1-8H3,(H,31,32,33);1H4.

What are the key properties of methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate?

methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 607.71 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 158702374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).