2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C19H10BrF3N4O7 — CID 126344651

About 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 126344651) has the molecular formula C19H10BrF3N4O7 and a molecular weight of 543.21 g/mol. Its IUPAC name is 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
• PubChem CID: 126344651
• Molecular Formula: C19H10BrF3N4O7
• Molecular Weight: 543.21 g/mol
• Exact Mass: 541.97
• IUPAC Name: 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
• SMILES: O=c1[nH]c(/C=C\c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(O)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H10BrF3N4O7/c20-11-3-5-13(34-14-4-2-10(19(21,22)23)8-12(14)26(30)31)9(7-11)1-6-15-24-17(28)16(27(32)33)18(29)25-15/h1-8H,(H2,24,25,28,29)/b6-1-
• InChIKey: LFINHFWKQXUZOO-BHQIHCQQSA-N
• XLogP: 5.04
• TPSA: 161.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.21
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The IUPAC name of 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 126344651) is 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(O)c1[N+](=O)[O-].

What is the InChIKey of 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

The InChIKey is LFINHFWKQXUZOO-BHQIHCQQSA-N. The full InChI is InChI=1S/C19H10BrF3N4O7/c20-11-3-5-13(34-14-4-2-10(19(21,22)23)8-12(14)26(30)31)9(7-11)1-6-15-24-17(28)16(27(32)33)18(29)25-15/h1-8H,(H2,24,25,28,29)/b6-1-.

What are the key properties of 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?

2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 543.21 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126344651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).