ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate

C28H24N6O4 — CID 91594441

About ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate

ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate (PubChem CID 91594441) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate
• PubChem CID: 91594441
• Molecular Formula: C28H24N6O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NCCC2(c3ccc([N+](=O)[O-])cn3)C=CC=N2)nc1-c1cccc2ccccc12
• InChI: InChI=1S/C28H24N6O4/c1-2-38-26(35)23-18-31-27(33-25(23)22-10-5-8-19-7-3-4-9-21(19)22)29-16-14-28(13-6-15-32-28)24-12-11-20(17-30-24)34(36)37/h3-13,15,17-18H,2,14,16H2,1H3,(H,29,31,33)
• InChIKey: NEMYHBWNHTZYAW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 132.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate (CID 91594441) is ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCC2(c3ccc([N+](=O)[O-])cn3)C=CC=N2)nc1-c1cccc2ccccc12.

What is the InChIKey of ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate?

The InChIKey is NEMYHBWNHTZYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c1-2-38-26(35)23-18-31-27(33-25(23)22-10-5-8-19-7-3-4-9-21(19)22)29-16-14-28(13-6-15-32-28)24-12-11-20(17-30-24)34(36)37/h3-13,15,17-18H,2,14,16H2,1H3,(H,29,31,33).

What are the key properties of ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate?

ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 508.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-naphthalen-1-yl-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 91594441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).