dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C19H16N6O8 — CID 23486384

About dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 23486384) has the molecular formula C19H16N6O8 and a molecular weight of 456.37 g/mol. Its IUPAC name is dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 23486384
• Molecular Formula: C19H16N6O8
• Molecular Weight: 456.37 g/mol
• Exact Mass: 456.10
• IUPAC Name: dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc(C(=O)OC)c1
• InChI: InChI=1S/C19H16N6O8/c1-31-18(27)10-6-11(19(28)32-2)8-12(7-10)22-15-14(25(29)30)16(21-9-20-15)23-24-17(26)13-4-3-5-33-13/h3-9H,1-2H3,(H,24,26)(H2,20,21,22,23)
• InChIKey: GYUDMIBFHODUAT-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 187.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 23486384) is dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(NNC(=O)c3ccco3)c2[N+](=O)[O-])cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?

The InChIKey is GYUDMIBFHODUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O8/c1-31-18(27)10-6-11(19(28)32-2)8-12(7-10)22-15-14(25(29)30)16(21-9-20-15)23-24-17(26)13-4-3-5-33-13/h3-9H,1-2H3,(H,24,26)(H2,20,21,22,23).

What are the key properties of dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 456.37 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23486384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).