methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate

C27H31N7O5 — CID 130217924

About methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate

methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate (PubChem CID 130217924) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
• PubChem CID: 130217924
• Molecular Formula: C27H31N7O5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.24
• IUPAC Name: methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)c(-c1ccnc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n1)cn2C
• InChI: InChI=1S/C27H31N7O5/c1-31(2)11-12-32(3)23-15-25(38-5)21(14-24(23)34(36)37)30-27-28-10-9-20(29-27)19-16-33(4)22-8-7-17(13-18(19)22)26(35)39-6/h7-10,13-16H,11-12H2,1-6H3,(H,28,29,30)
• InChIKey: CWMDQHABBFQJSU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 127.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.08
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 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate?

The IUPAC name of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate (CID 130217924) is methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate.

What is the SMILES notation for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate?

The canonical SMILES for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate is COC(=O)c1ccc2c(c1)c(-c1ccnc(Nc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n1)cn2C.

What is the InChIKey of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate?

The InChIKey is CWMDQHABBFQJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5/c1-31(2)11-12-32(3)23-15-25(38-5)21(14-24(23)34(36)37)30-27-28-10-9-20(29-27)19-16-33(4)22-8-7-17(13-18(19)22)26(35)39-6/h7-10,13-16H,11-12H2,1-6H3,(H,28,29,30).

What are the key properties of methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate?

methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate is sourced from PubChem (CID 130217924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).