2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine

C12H9BrF2IN3 — CID 107539759

IUPAC2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine
SMILESCCc1nc(-c2ccc(F)c(F)c2Br)nc(N)c1I
InChIInChI=1S/C12H9BrF2IN3/c1-2-7-10(16)11(17)19-12(18-7)5-3-4-6(14)9(15)8(5)13/h3-4H,2H2,1H3,(H2,17,18,19)
InChIKeyQIZHYRKOFKETSK-UHFFFAOYSA-N
MW440.03 g/mol
LogP3.93
Rot. Bonds2

About 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine

2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine (PubChem CID 107539759) has the molecular formula C12H9BrF2IN3 and a molecular weight of 440.03 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine
PubChem CID107539759
Molecular FormulaC12H9BrF2IN3
Molecular Weight440.03 g/mol
Exact Mass438.90
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine
SMILESCCc1nc(-c2ccc(F)c(F)c2Br)nc(N)c1I
InChIInChI=1S/C12H9BrF2IN3/c1-2-7-10(16)11(17)19-12(18-7)5-3-4-6(14)9(15)8(5)13/h3-4H,2H2,1H3,(H2,17,18,19)
InChIKeyQIZHYRKOFKETSK-UHFFFAOYSA-N
XLogP3.93
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
CID 107539760
2-(2-bromo-3,4-difluorophenyl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
CID 107537899
6-ethyl-2-(2-ethylphenyl)-5-iodopyrimidin-4-amine
CID 66298113
5-bromo-2-(2-bromo-3,4-difluorophenyl)pyrimidin-4-amine
CID 107539770
4,6-dibromo-2-(2-bromo-3,4-difluorophenyl)pyrimidine
CID 107537902
6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine
CID 66298872
2-(2-bromo-3,4-difluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 107539786
2-(4,5-dibromofuran-2-yl)-6-ethyl-5-iodopyrimidin-4-amine
CID 66295991
2-(2-bromophenyl)-5-iodo-6-propylpyrimidin-4-amine
CID 66307167
5-bromo-6-ethyl-2-(4-fluorophenyl)pyrimidin-4-amine
CID 66298635
5-bromo-2-(3-chloro-4-fluorophenyl)-6-ethylpyrimidin-4-amine
CID 66300010
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107537151

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine (CID 107539759) is 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine is CCc1nc(-c2ccc(F)c(F)c2Br)nc(N)c1I.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine?
The InChIKey is QIZHYRKOFKETSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2IN3/c1-2-7-10(16)11(17)19-12(18-7)5-3-4-6(14)9(15)8(5)13/h3-4H,2H2,1H3,(H2,17,18,19).
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine?
2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine has a molecular weight of 440.03 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 107539759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).