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

C13H14BrN3O2 — CID 66309802

IUPAC3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCOc1ccc(N)cc1Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-8-12(14)13(18)17(7-16-8)6-9-5-10(15)3-4-11(9)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyRNRRSKCDOYJKND-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.95
Rot. Bonds3

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

3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one (PubChem CID 66309802) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
PubChem CID66309802
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCOc1ccc(N)cc1Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-8-12(14)13(18)17(7-16-8)6-9-5-10(15)3-4-11(9)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyRNRRSKCDOYJKND-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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Related Compounds

3-[(5-amino-2-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66308455
3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79250886
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66342227
4-methoxy-3-[(2-methylimidazol-1-yl)methyl]aniline
CID 43134621
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79972147
5-bromo-3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 66310445
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836
1-[(5-amino-2-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80579623
3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 112646367
3-benzyl-5-bromo-6-methylpyrimidin-4-one
CID 66308961
3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyaniline
CID 61402513
4-[(5-amino-2-methoxyphenyl)methyl]morpholine-3,5-dione
CID 61328540

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one (CID 66309802) is 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one is COc1ccc(N)cc1Cn1cnc(C)c(Br)c1=O.
What is the InChIKey of 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is RNRRSKCDOYJKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-8-12(14)13(18)17(7-16-8)6-9-5-10(15)3-4-11(9)19-2/h3-5,7H,6,15H2,1-2H3.
What are the key properties of 3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one?
3-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-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-[(5-amino-2-methoxyphenyl)methyl]-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).