4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one

C18H13N5O8 — CID 126348652

About 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one

4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 126348652) has the molecular formula C18H13N5O8 and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
• PubChem CID: 126348652
• Molecular Formula: C18H13N5O8
• Molecular Weight: 427.33 g/mol
• Exact Mass: 427.08
• IUPAC Name: 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
• SMILES: COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C18H13N5O8/c1-30-13-8-10(3-6-14-20-17(24)16(23(28)29)18(25)21-14)2-5-12(13)31-15-7-4-11(9-19-15)22(26)27/h2-9H,1H3,(H2,20,21,24,25)/b6-3-
• InChIKey: BWGGAROEZHMNJK-UTCJRWHESA-N
• XLogP: 2.66
• TPSA: 183.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.33
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?

The IUPAC name of 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 126348652) is 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one.

What is the SMILES notation for 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?

The canonical SMILES for 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?

The InChIKey is BWGGAROEZHMNJK-UTCJRWHESA-N. The full InChI is InChI=1S/C18H13N5O8/c1-30-13-8-10(3-6-14-20-17(24)16(23(28)29)18(25)21-14)2-5-12(13)31-15-7-4-11(9-19-15)22(26)27/h2-9H,1H3,(H2,20,21,24,25)/b6-3-.

What are the key properties of 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one?

4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 427.33 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126348652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).