N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine

C12H11BrIN3 — CID 66318194

IUPACN-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine
SMILESCc1cc(Br)cc(C)c1Nc1ncncc1I
InChIInChI=1S/C12H11BrIN3/c1-7-3-9(13)4-8(2)11(7)17-12-10(14)5-15-6-16-12/h3-6H,1-2H3,(H,15,16,17)
InChIKeyBXMAWWWJVZZWOK-UHFFFAOYSA-N
MW404.05 g/mol
LogP4.20
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine

N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine (PubChem CID 66318194) has the molecular formula C12H11BrIN3 and a molecular weight of 404.05 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine
PubChem CID66318194
Molecular FormulaC12H11BrIN3
Molecular Weight404.05 g/mol
Exact Mass402.92
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine
SMILESCc1cc(Br)cc(C)c1Nc1ncncc1I
InChIInChI=1S/C12H11BrIN3/c1-7-3-9(13)4-8(2)11(7)17-12-10(14)5-15-6-16-12/h3-6H,1-2H3,(H,15,16,17)
InChIKeyBXMAWWWJVZZWOK-UHFFFAOYSA-N
XLogP4.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 54.20
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 N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine (CID 66318194) is N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine is Cc1cc(Br)cc(C)c1Nc1ncncc1I.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine?
The InChIKey is BXMAWWWJVZZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3/c1-7-3-9(13)4-8(2)11(7)17-12-10(14)5-15-6-16-12/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine?
N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine has a molecular weight of 404.05 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).