2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine

C12H11BrIN3 — CID 105410430

IUPAC2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1ccc(-c2nc(C)c(I)c(N)n2)cc1Br
InChIInChI=1S/C12H11BrIN3/c1-6-3-4-8(5-9(6)13)12-16-7(2)10(14)11(15)17-12/h3-5H,1-2H3,(H2,15,16,17)
InChIKeyVSMHNDDBGKPQNN-UHFFFAOYSA-N
MW404.05 g/mol
LogP3.71
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine

2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine (PubChem CID 105410430) has the molecular formula C12H11BrIN3 and a molecular weight of 404.05 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine
PubChem CID105410430
Molecular FormulaC12H11BrIN3
Molecular Weight404.05 g/mol
Exact Mass402.92
IUPAC Name2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1ccc(-c2nc(C)c(I)c(N)n2)cc1Br
InChIInChI=1S/C12H11BrIN3/c1-6-3-4-8(5-9(6)13)12-16-7(2)10(14)11(15)17-12/h3-5H,1-2H3,(H2,15,16,17)
InChIKeyVSMHNDDBGKPQNN-UHFFFAOYSA-N
XLogP3.71
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine (CID 105410430) is 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine is Cc1ccc(-c2nc(C)c(I)c(N)n2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine?
The InChIKey is VSMHNDDBGKPQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3/c1-6-3-4-8(5-9(6)13)12-16-7(2)10(14)11(15)17-12/h3-5H,1-2H3,(H2,15,16,17).
What are the key properties of 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine?
2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine has a molecular weight of 404.05 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine is sourced from PubChem (CID 105410430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).