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

C29H33N7O5 — CID 118618214

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

methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 118618214) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 118618214
• Molecular Formula: C29H33N7O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.25
• IUPAC Name: methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(N(C)CC3CCCN3C)cc2OC)nc1-c1cn(C)c2ccccc12
• InChI: InChI=1S/C29H33N7O5/c1-33-12-8-9-18(33)16-34(2)24-14-26(40-4)22(13-25(24)36(38)39)31-29-30-15-20(28(37)41-5)27(32-29)21-17-35(3)23-11-7-6-10-19(21)23/h6-7,10-11,13-15,17-18H,8-9,12,16H2,1-5H3,(H,30,31,32)
• InChIKey: CYMBBLKZKXEEON-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 127.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 118618214) is methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(N(C)CC3CCCN3C)cc2OC)nc1-c1cn(C)c2ccccc12.

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

The InChIKey is CYMBBLKZKXEEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-33-12-8-9-18(33)16-34(2)24-14-26(40-4)22(13-25(24)36(38)39)31-29-30-15-20(28(37)41-5)27(32-29)21-17-35(3)23-11-7-6-10-19(21)23/h6-7,10-11,13-15,17-18H,8-9,12,16H2,1-5H3,(H,30,31,32).

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

methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 559.63 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118618214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).