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

C28H30N6O5 — CID 90950764

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

ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate (PubChem CID 90950764) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate
• PubChem CID: 90950764
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate
• SMILES: CCCCOc1ccc(-c2nc(NCCC3(c4ccc([N+](=O)[O-])cn4)C=CC=N3)ncc2C(=O)OCC)cc1
• InChI: InChI=1S/C28H30N6O5/c1-3-5-17-39-22-10-7-20(8-11-22)25-23(26(35)38-4-2)19-31-27(33-25)29-16-14-28(13-6-15-32-28)24-12-9-21(18-30-24)34(36)37/h6-13,15,18-19H,3-5,14,16-17H2,1-2H3,(H,29,31,33)
• InChIKey: VDVBPJCJNWJJDH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 141.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate (CID 90950764) is ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate is CCCCOc1ccc(-c2nc(NCCC3(c4ccc([N+](=O)[O-])cn4)C=CC=N3)ncc2C(=O)OCC)cc1.

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

The InChIKey is VDVBPJCJNWJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-3-5-17-39-22-10-7-20(8-11-22)25-23(26(35)38-4-2)19-31-27(33-25)29-16-14-28(13-6-15-32-28)24-12-9-21(18-30-24)34(36)37/h6-13,15,18-19H,3-5,14,16-17H2,1-2H3,(H,29,31,33).

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

ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-butoxyphenyl)-2-[2-[2-(5-nitro-2-pyridinyl)pyrrol-2-yl]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 90950764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).