ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C21H20N6O6 — CID 69307870

About ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 69307870) has the molecular formula C21H20N6O6 and a molecular weight of 452.43 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
• PubChem CID: 69307870
• Molecular Formula: C21H20N6O6
• Molecular Weight: 452.43 g/mol
• Exact Mass: 452.14
• IUPAC Name: ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N6O6/c1-2-31-20(28)15-11-25-21(23-8-7-22-18-6-4-14(10-24-18)27(29)30)26-19(15)13-3-5-16-17(9-13)33-12-32-16/h3-6,9-11H,2,7-8,12H2,1H3,(H,22,24)(H,23,25,26)
• InChIKey: MDFWLSIERXUVSK-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 150.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 69307870) is ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

The InChIKey is MDFWLSIERXUVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O6/c1-2-31-20(28)15-11-25-21(23-8-7-22-18-6-4-14(10-24-18)27(29)30)26-19(15)13-3-5-16-17(9-13)33-12-32-16/h3-6,9-11H,2,7-8,12H2,1H3,(H,22,24)(H,23,25,26).

What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?

ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 69307870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).