1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one

C13H13BrFN3O — CID 107347742

IUPAC1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(Cc2cccc(N)c2F)c(C)c1Br
InChIInChI=1S/C13H13BrFN3O/c1-7-11(14)8(2)18(13(19)17-7)6-9-4-3-5-10(16)12(9)15/h3-5H,6,16H2,1-2H3
InChIKeyYBMKBOXPYZUNLB-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.39
Rot. Bonds2

About 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one

1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one (PubChem CID 107347742) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one
PubChem CID107347742
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one
SMILESCc1nc(=O)n(Cc2cccc(N)c2F)c(C)c1Br
InChIInChI=1S/C13H13BrFN3O/c1-7-11(14)8(2)18(13(19)17-7)6-9-4-3-5-10(16)12(9)15/h3-5H,6,16H2,1-2H3
InChIKeyYBMKBOXPYZUNLB-UHFFFAOYSA-N
XLogP2.39
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-Aminophenyl)methyl]-1,2-dihydropyrimidin-2-one
CID 20116244
4-amino-1-(4-fluoro-3-methylphenyl)pyrimidin-2(1H)-one
CID 11993946
1-[(2-Amino-5-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 43382216
1-[(2-Amino-5-fluorophenyl)methyl]pyrimidin-2-one
CID 43443786
1-[(2-Bromo-4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 54971037
1-[(3-Bromo-4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 54971038
1-[(4-Bromo-2-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 54971082
1-[(2-Amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one
CID 63205928
1-[(2-Amino-6-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 63330984
1-[(2-Amino-6-fluorophenyl)methyl]pyrimidin-2-one
CID 63331024
1-[(2-Amino-6-fluorophenyl)methyl]-5-methylpyrimidin-2-one
CID 63331490
1-[(2-Amino-4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 64767833

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one (CID 107347742) is 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one is Cc1nc(=O)n(Cc2cccc(N)c2F)c(C)c1Br.
What is the InChIKey of 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one?
The InChIKey is YBMKBOXPYZUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-7-11(14)8(2)18(13(19)17-7)6-9-4-3-5-10(16)12(9)15/h3-5H,6,16H2,1-2H3.
What are the key properties of 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one?
1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one has a molecular weight of 326.17 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 107347742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).