propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate

C30H37N7O4 — CID 159320046

About propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 159320046) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 159320046
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: Cc1ccc2c(-c3nc(Nc4cc([N+](=O)[O-])c(N(C)CCN(C)C)cc4C)ncc3C(=O)OC(C)C)cn(C)c2c1
• InChI: InChI=1S/C30H37N7O4/c1-18(2)41-29(38)22-16-31-30(33-28(22)23-17-36(8)25-13-19(3)9-10-21(23)25)32-24-15-27(37(39)40)26(14-20(24)4)35(7)12-11-34(5)6/h9-10,13-18H,11-12H2,1-8H3,(H,31,32,33)
• InChIKey: XSJLESGQZWBZAQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate (CID 159320046) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate is Cc1ccc2c(-c3nc(Nc4cc([N+](=O)[O-])c(N(C)CCN(C)C)cc4C)ncc3C(=O)OC(C)C)cn(C)c2c1.

What is the InChIKey of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is XSJLESGQZWBZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-18(2)41-29(38)22-16-31-30(33-28(22)23-17-36(8)25-13-19(3)9-10-21(23)25)32-24-15-27(37(39)40)26(14-20(24)4)35(7)12-11-34(5)6/h9-10,13-18H,11-12H2,1-8H3,(H,31,32,33).

What are the key properties of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 159320046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).