4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine

C12H12BrIN4 — CID 114262788

IUPAC4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(I)c(Br)c2)c1C
InChIInChI=1S/C12H12BrIN4/c1-7-11(15-2)16-6-17-12(7)18-8-3-4-10(14)9(13)5-8/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyDEEFXOBBPYKLNA-UHFFFAOYSA-N
MW419.06 g/mol
LogP3.94
Rot. Bonds3

About 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine

4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 114262788) has the molecular formula C12H12BrIN4 and a molecular weight of 419.06 g/mol. Its IUPAC name is 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID114262788
Molecular FormulaC12H12BrIN4
Molecular Weight419.06 g/mol
Exact Mass417.93
IUPAC Name4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(I)c(Br)c2)c1C
InChIInChI=1S/C12H12BrIN4/c1-7-11(15-2)16-6-17-12(7)18-8-3-4-10(14)9(13)5-8/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyDEEFXOBBPYKLNA-UHFFFAOYSA-N
XLogP3.94
TPSA49.84 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 ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80763247
4-N-(3-fluorophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80761354
N-(4-bromo-3-methylphenyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80921046
4-N-(3-bromo-4-iodophenyl)-5-methylpyrimidine-2,4-diamine
CID 114262803
N-(4-bromo-3-methylphenyl)-6-chloro-5-methylpyrimidin-4-amine
CID 55229097
4-N-(4-butylphenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80779469
N-(4-bromo-3-methylphenyl)-5-iodopyrimidin-4-amine
CID 66340130
4-N-(4-bromo-3-chlorophenyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 107617897
4-N-(3-bromo-4-chlorophenyl)-6-N,5-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80992031
4-N-(4-bromo-3-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80759625
4-N-(4-bromo-2-ethylphenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 81288855
N-(4-bromophenyl)-5,6-dimethylpyrimidin-4-amine
CID 13121229

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine (CID 114262788) is 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine is CNc1ncnc(Nc2ccc(I)c(Br)c2)c1C.
What is the InChIKey of 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is DEEFXOBBPYKLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN4/c1-7-11(15-2)16-6-17-12(7)18-8-3-4-10(14)9(13)5-8/h3-6H,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine?
4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 419.06 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-iodophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 114262788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).