3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one

C11H9FIN3O — CID 66308828

IUPAC3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one
SMILESNc1ccc(Cn2cncc(I)c2=O)c(F)c1
InChIInChI=1S/C11H9FIN3O/c12-9-3-8(14)2-1-7(9)5-16-6-15-4-10(13)11(16)17/h1-4,6H,5,14H2
InChIKeyHOKXYYZFXXJOCS-UHFFFAOYSA-N
MW345.12 g/mol
LogP1.62
Rot. Bonds2

About 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one

3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66308828) has the molecular formula C11H9FIN3O and a molecular weight of 345.12 g/mol. Its IUPAC name is 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one
PubChem CID66308828
Molecular FormulaC11H9FIN3O
Molecular Weight345.12 g/mol
Exact Mass344.98
IUPAC Name3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one
SMILESNc1ccc(Cn2cncc(I)c2=O)c(F)c1
InChIInChI=1S/C11H9FIN3O/c12-9-3-8(14)2-1-7(9)5-16-6-15-4-10(13)11(16)17/h1-4,6H,5,14H2
InChIKeyHOKXYYZFXXJOCS-UHFFFAOYSA-N
XLogP1.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 51.62
H-Bond Donors ≤ 51
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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Related Compounds

1-[(4-Aminophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 49821961
1-[(4-Aminophenyl)methyl]-1,2-dihydropyridin-2-one
CID 16776194
2-(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-YL)-N-(2-fluoro-4-methylphenyl)acetamide
CID 53014413
2-(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-YL)-N-(3-fluoro-4-methylphenyl)acetamide
CID 53014414
3-(4-Methylphenyl)pyrimidin-4(3H)-one
CID 13741211
N-(3-fluoro-4-methylphenyl)-2-(4-methyl-6-oxopyrimidin-1(6H)-yl)acetamide
CID 45496952
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-6-oxopyrimidin-1(6H)-yl)acetamide
CID 56724302
3-(4-Methylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 68130084
N-[(4-amino-3-fluorophenyl)methyl]-N-methylacetamide
CID 70332418
3-[(3-Fluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 95921859
3-[(3,4-Difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 95921871
6-(4-Amino-3-fluorophenyl)-1-methylpyridin-2(1H)-one
CID 156212551

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one (CID 66308828) is 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one is Nc1ccc(Cn2cncc(I)c2=O)c(F)c1.
What is the InChIKey of 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is HOKXYYZFXXJOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FIN3O/c12-9-3-8(14)2-1-7(9)5-16-6-15-4-10(13)11(16)17/h1-4,6H,5,14H2.
What are the key properties of 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one?
3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 345.12 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).