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

C12H12BrN3O — CID 66310702

IUPAC3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1ccc(N)cc1
InChIInChI=1S/C12H12BrN3O/c1-8-15-6-11(13)12(17)16(8)7-9-2-4-10(14)5-3-9/h2-6H,7,14H2,1H3
InChIKeyJDWYDEYLSNNCCP-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.94
Rot. Bonds2

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

3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one (PubChem CID 66310702) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
PubChem CID66310702
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1Cc1ccc(N)cc1
InChIInChI=1S/C12H12BrN3O/c1-8-15-6-11(13)12(17)16(8)7-9-2-4-10(14)5-3-9/h2-6H,7,14H2,1H3
InChIKeyJDWYDEYLSNNCCP-UHFFFAOYSA-N
XLogP1.94
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one (CID 66310702) is 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1Cc1ccc(N)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
The InChIKey is JDWYDEYLSNNCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-8-15-6-11(13)12(17)16(8)7-9-2-4-10(14)5-3-9/h2-6H,7,14H2,1H3.
What are the key properties of 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one?
3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one has a molecular weight of 294.15 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-5-bromo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).