methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C28H31N7O5 — CID 155176428

About methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 155176428) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 155176428
• Molecular Formula: C28H31N7O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.24
• IUPAC Name: methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(NCC3CCCN3C)cc2OC)nc1-c1cn(C)c2ccccc12
• InChI: InChI=1S/C28H31N7O5/c1-33-11-7-8-17(33)14-29-21-13-25(39-3)22(12-24(21)35(37)38)31-28-30-15-19(27(36)40-4)26(32-28)20-16-34(2)23-10-6-5-9-18(20)23/h5-6,9-10,12-13,15-17,29H,7-8,11,14H2,1-4H3,(H,30,31,32)
• InChIKey: QZUSVRHWIHQQGS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 136.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 155176428) is methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(NCC3CCCN3C)cc2OC)nc1-c1cn(C)c2ccccc12.

What is the InChIKey of methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is QZUSVRHWIHQQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-33-11-7-8-17(33)14-29-21-13-25(39-3)22(12-24(21)35(37)38)31-28-30-15-19(27(36)40-4)26(32-28)20-16-34(2)23-10-6-5-9-18(20)23/h5-6,9-10,12-13,15-17,29H,7-8,11,14H2,1-4H3,(H,30,31,32).

What are the key properties of methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 545.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 155176428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).