3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one

C12H11BrIN3O — CID 103350164

IUPAC3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cc(N)cc(Br)c1
InChIInChI=1S/C12H11BrIN3O/c1-7-16-5-11(14)12(18)17(7)6-8-2-9(13)4-10(15)3-8/h2-5H,6,15H2,1H3
InChIKeyVIFDDZDYILBJKS-UHFFFAOYSA-N
MW420.05 g/mol
LogP2.55
Rot. Bonds2

About 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 103350164) has the molecular formula C12H11BrIN3O and a molecular weight of 420.05 g/mol. Its IUPAC name is 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID103350164
Molecular FormulaC12H11BrIN3O
Molecular Weight420.05 g/mol
Exact Mass418.91
IUPAC Name3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cc(N)cc(Br)c1
InChIInChI=1S/C12H11BrIN3O/c1-7-16-5-11(14)12(18)17(7)6-8-2-9(13)4-10(15)3-8/h2-5H,6,15H2,1H3
InChIKeyVIFDDZDYILBJKS-UHFFFAOYSA-N
XLogP2.55
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 103350164) is 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1cc(N)cc(Br)c1.
What is the InChIKey of 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is VIFDDZDYILBJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O/c1-7-16-5-11(14)12(18)17(7)6-8-2-9(13)4-10(15)3-8/h2-5H,6,15H2,1H3.
What are the key properties of 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 420.05 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-bromophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 103350164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).