3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one

C12H11BrFN3O — CID 66309167

IUPAC3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(F)cc2N)c(=O)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-7-11(13)12(18)17(6-16-7)5-8-2-3-9(14)4-10(8)15/h2-4,6H,5,15H2,1H3
InChIKeyUCKYOIXESDOQRE-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.08
Rot. Bonds2

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

3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one (PubChem CID 66309167) 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-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
PubChem CID66309167
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccc(F)cc2N)c(=O)c1Br
InChIInChI=1S/C12H11BrFN3O/c1-7-11(13)12(18)17(6-16-7)5-8-2-3-9(14)4-10(8)15/h2-4,6H,5,15H2,1H3
InChIKeyUCKYOIXESDOQRE-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one (CID 66309167) is 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(Cc2ccc(F)cc2N)c(=O)c1Br.
What is the InChIKey of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is UCKYOIXESDOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-7-11(13)12(18)17(6-16-7)5-8-2-3-9(14)4-10(8)15/h2-4,6H,5,15H2,1H3.
What are the key properties of 3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
3-[(2-amino-4-fluorophenyl)methyl]-5-bromo-6-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-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).