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

C29H37N7O5 — CID 162058477

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

methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate (PubChem CID 162058477) has the molecular formula C29H37N7O5 and a molecular weight of 563.66 g/mol. Its IUPAC name is methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 162058477
• Molecular Formula: C29H37N7O5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.29
• IUPAC Name: methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
• SMILES: C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C28H33N7O5.CH4/c1-17(2)40-27(36)20-16-30-28(32-26(20)19-15-29-21-10-8-7-9-18(19)21)31-22-13-24(35(37)38)23(14-25(22)39-6)34(5)12-11-33(3)4;/h7-10,13-17,29H,11-12H2,1-6H3,(H,30,31,32);1H4
• InChIKey: YZMRMZUVAXKIND-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 138.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1H-indol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate (CID 162058477) is methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-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-(1H-indol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate is C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2c[nH]c3ccccc23)n1.

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

The InChIKey is YZMRMZUVAXKIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5.CH4/c1-17(2)40-27(36)20-16-30-28(32-26(20)19-15-29-21-10-8-7-9-18(19)21)31-22-13-24(35(37)38)23(14-25(22)39-6)34(5)12-11-33(3)4;/h7-10,13-17,29H,11-12H2,1-6H3,(H,30,31,32);1H4.

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

methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1H-indol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 162058477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).