5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

C18H14N6O8 — CID 137074553

About 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione

5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 137074553) has the molecular formula C18H14N6O8 and a molecular weight of 442.34 g/mol. Its IUPAC name is 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
• PubChem CID: 137074553
• Molecular Formula: C18H14N6O8
• Molecular Weight: 442.34 g/mol
• Exact Mass: 442.09
• IUPAC Name: 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
• SMILES: COc1ccccc1-n1c(O)c(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]c1=O
• InChI: InChI=1S/C18H14N6O8/c1-32-15-5-3-2-4-13(15)22-17(26)11(16(25)20-18(22)27)9-19-21-12-7-6-10(23(28)29)8-14(12)24(30)31/h2-9,21,26H,1H3,(H,20,25,27)
• InChIKey: VXVQXMKTKOBVBS-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 194.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.34
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?

The IUPAC name of 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (CID 137074553) is 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.

What is the SMILES notation for 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?

The canonical SMILES for 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is COc1ccccc1-n1c(O)c(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)[nH]c1=O.

What is the InChIKey of 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?

The InChIKey is VXVQXMKTKOBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O8/c1-32-15-5-3-2-4-13(15)22-17(26)11(16(25)20-18(22)27)9-19-21-12-7-6-10(23(28)29)8-14(12)24(30)31/h2-9,21,26H,1H3,(H,20,25,27).

What are the key properties of 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione?

5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 442.34 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 137074553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).