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

C13H14BrN3O2 — CID 66308369

IUPAC3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCOc1ccc(Cn2c(C)ncc(Br)c2=O)cc1N
InChIInChI=1S/C13H14BrN3O2/c1-8-16-6-10(14)13(18)17(8)7-9-3-4-12(19-2)11(15)5-9/h3-6H,7,15H2,1-2H3
InChIKeyHYYLIVRZGQGHOB-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.95
Rot. Bonds3

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

3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one (PubChem CID 66308369) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
PubChem CID66308369
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCOc1ccc(Cn2c(C)ncc(Br)c2=O)cc1N
InChIInChI=1S/C13H14BrN3O2/c1-8-16-6-10(14)13(18)17(8)7-9-3-4-12(19-2)11(15)5-9/h3-6H,7,15H2,1-2H3
InChIKeyHYYLIVRZGQGHOB-UHFFFAOYSA-N
XLogP1.95
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one (CID 66308369) is 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one is COc1ccc(Cn2c(C)ncc(Br)c2=O)cc1N.
What is the InChIKey of 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The InChIKey is HYYLIVRZGQGHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-8-16-6-10(14)13(18)17(8)7-9-3-4-12(19-2)11(15)5-9/h3-6H,7,15H2,1-2H3.
What are the key properties of 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one has a molecular weight of 324.18 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).