2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

C10H4F2IN3O4 — CID 79756787

IUPAC2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)nc(O)c1I
InChIInChI=1S/C10H4F2IN3O4/c11-3-1-2-4(16(19)20)6(12)5(3)8-14-9(17)7(13)10(18)15-8/h1-2H,(H2,14,15,17,18)
InChIKeyHKSIDGYTHRYEEQ-UHFFFAOYSA-N
MW395.06 g/mol
LogP1.93
Rot. Bonds2

About 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 79756787) has the molecular formula C10H4F2IN3O4 and a molecular weight of 395.06 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
PubChem CID79756787
Molecular FormulaC10H4F2IN3O4
Molecular Weight395.06 g/mol
Exact Mass394.92
IUPAC Name2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)nc(O)c1I
InChIInChI=1S/C10H4F2IN3O4/c11-3-1-2-4(16(19)20)6(12)5(3)8-14-9(17)7(13)10(18)15-8/h1-2H,(H2,14,15,17,18)
InChIKeyHKSIDGYTHRYEEQ-UHFFFAOYSA-N
XLogP1.93
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.06
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 79756787) is 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)nc(O)c1I.
What is the InChIKey of 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HKSIDGYTHRYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F2IN3O4/c11-3-1-2-4(16(19)20)6(12)5(3)8-14-9(17)7(13)10(18)15-8/h1-2H,(H2,14,15,17,18).
What are the key properties of 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 395.06 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 79756787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).