4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine

C12H8BrIN4 — CID 53362378

IUPAC4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine
SMILESNc1ncc(I)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIInChI=1S/C12H8BrIN4/c13-6-1-2-10-7(3-6)8(4-16-10)11-9(14)5-17-12(15)18-11/h1-5,16H,(H2,15,17,18)
InChIKeyRPOUFRITOYFTAD-UHFFFAOYSA-N
MW415.03 g/mol
LogP3.57
Rot. Bonds1

About 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine

4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine (PubChem CID 53362378) has the molecular formula C12H8BrIN4 and a molecular weight of 415.03 g/mol. Its IUPAC name is 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine
PubChem CID53362378
Molecular FormulaC12H8BrIN4
Molecular Weight415.03 g/mol
Exact Mass413.90
IUPAC Name4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine
SMILESNc1ncc(I)c(-c2c[nH]c3ccc(Br)cc23)n1
InChIInChI=1S/C12H8BrIN4/c13-6-1-2-10-7(3-6)8(4-16-10)11-9(14)5-17-12(15)18-11/h1-5,16H,(H2,15,17,18)
InChIKeyRPOUFRITOYFTAD-UHFFFAOYSA-N
XLogP3.57
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.03
LogP ≤ 53.57
H-Bond Donors ≤ 52
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 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine (CID 53362378) is 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine is Nc1ncc(I)c(-c2c[nH]c3ccc(Br)cc23)n1.
What is the InChIKey of 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine?
The InChIKey is RPOUFRITOYFTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrIN4/c13-6-1-2-10-7(3-6)8(4-16-10)11-9(14)5-17-12(15)18-11/h1-5,16H,(H2,15,17,18).
What are the key properties of 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine?
4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine has a molecular weight of 415.03 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine is sourced from PubChem (CID 53362378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).