4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine

C12H12BrIN4 — CID 114261736

IUPAC4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1Nc1cc(Br)ccc1I
InChIInChI=1S/C12H12BrIN4/c1-2-8-11(15)16-6-17-12(8)18-10-5-7(13)3-4-9(10)14/h3-6H,2H2,1H3,(H3,15,16,17,18)
InChIKeyJBTQIRDETKXJHJ-UHFFFAOYSA-N
MW419.06 g/mol
LogP3.73
Rot. Bonds3

About 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine

4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine (PubChem CID 114261736) has the molecular formula C12H12BrIN4 and a molecular weight of 419.06 g/mol. Its IUPAC name is 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine
PubChem CID114261736
Molecular FormulaC12H12BrIN4
Molecular Weight419.06 g/mol
Exact Mass417.93
IUPAC Name4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1Nc1cc(Br)ccc1I
InChIInChI=1S/C12H12BrIN4/c1-2-8-11(15)16-6-17-12(8)18-10-5-7(13)3-4-9(10)14/h3-6H,2H2,1H3,(H3,15,16,17,18)
InChIKeyJBTQIRDETKXJHJ-UHFFFAOYSA-N
XLogP3.73
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine (CID 114261736) is 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine is CCc1c(N)ncnc1Nc1cc(Br)ccc1I.
What is the InChIKey of 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine?
The InChIKey is JBTQIRDETKXJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN4/c1-2-8-11(15)16-6-17-12(8)18-10-5-7(13)3-4-9(10)14/h3-6H,2H2,1H3,(H3,15,16,17,18).
What are the key properties of 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine?
4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine has a molecular weight of 419.06 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 114261736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).