4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one

C10H6F2IN3O2 — CID 114578763

IUPAC4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Oc2nc[nH]c(=O)c2I)cc1F
InChIInChI=1S/C10H6F2IN3O2/c11-4-2-7(5(12)1-6(4)14)18-10-8(13)9(17)15-3-16-10/h1-3H,14H2,(H,15,16,17)
InChIKeyJBBNARTWVUZLPD-UHFFFAOYSA-N
MW365.08 g/mol
LogP2.03
Rot. Bonds2

About 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one

4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114578763) has the molecular formula C10H6F2IN3O2 and a molecular weight of 365.08 g/mol. Its IUPAC name is 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one
PubChem CID114578763
Molecular FormulaC10H6F2IN3O2
Molecular Weight365.08 g/mol
Exact Mass364.95
IUPAC Name4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one
SMILESNc1cc(F)c(Oc2nc[nH]c(=O)c2I)cc1F
InChIInChI=1S/C10H6F2IN3O2/c11-4-2-7(5(12)1-6(4)14)18-10-8(13)9(17)15-3-16-10/h1-3H,14H2,(H,15,16,17)
InChIKeyJBBNARTWVUZLPD-UHFFFAOYSA-N
XLogP2.03
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.08
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one (CID 114578763) is 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one is Nc1cc(F)c(Oc2nc[nH]c(=O)c2I)cc1F.
What is the InChIKey of 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JBBNARTWVUZLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2IN3O2/c11-4-2-7(5(12)1-6(4)14)18-10-8(13)9(17)15-3-16-10/h1-3H,14H2,(H,15,16,17).
What are the key properties of 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one?
4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 365.08 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,5-difluorophenoxy)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114578763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).