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

C12H11BrFN3O — CID 66308999

IUPAC3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1ccc(F)cc1N
InChIInChI=1S/C12H11BrFN3O/c1-7-16-5-10(13)12(18)17(7)6-8-2-3-9(14)4-11(8)15/h2-5H,6,15H2,1H3
InChIKeyURZRJDGAOYLHCM-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.08
Rot. Bonds2

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

3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one (PubChem CID 66308999) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
PubChem CID66308999
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1ccc(F)cc1N
InChIInChI=1S/C12H11BrFN3O/c1-7-16-5-10(13)12(18)17(7)6-8-2-3-9(14)4-11(8)15/h2-5H,6,15H2,1H3
InChIKeyURZRJDGAOYLHCM-UHFFFAOYSA-N
XLogP2.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.08
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

3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
CID 66310702
3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
CID 66308369
5-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylpyrimidin-4-one
CID 107309342
3-[2-(2-aminophenyl)ethyl]-5-bromo-2-methylpyrimidin-4-one
CID 66309851
5-bromo-3-[(2-hydrazinyl-4-pyridinyl)methyl]-2-methylpyrimidin-4-one
CID 66309889
3-[(2-amino-4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-one
CID 64769209
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 66309852
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309231
2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline
CID 64768036
2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one
CID 64768629
3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66307777
(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66307791

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one (CID 66308999) is 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1Cc1ccc(F)cc1N.
What is the InChIKey of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The InChIKey is URZRJDGAOYLHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-7-16-5-10(13)12(18)17(7)6-8-2-3-9(14)4-11(8)15/h2-5H,6,15H2,1H3.
What are the key properties of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one has a molecular weight of 312.14 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).