2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine

C13H11BrF2IN3 — CID 107539760

IUPAC2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCCc1nc(-c2ccc(F)c(F)c2Br)nc(NC)c1I
InChIInChI=1S/C13H11BrF2IN3/c1-3-8-11(17)13(18-2)20-12(19-8)6-4-5-7(15)10(16)9(6)14/h4-5H,3H2,1-2H3,(H,18,19,20)
InChIKeyVHHAYHRTBYRTRR-UHFFFAOYSA-N
MW454.06 g/mol
LogP4.39
Rot. Bonds3

About 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine

2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 107539760) has the molecular formula C13H11BrF2IN3 and a molecular weight of 454.06 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
PubChem CID107539760
Molecular FormulaC13H11BrF2IN3
Molecular Weight454.06 g/mol
Exact Mass452.91
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCCc1nc(-c2ccc(F)c(F)c2Br)nc(NC)c1I
InChIInChI=1S/C13H11BrF2IN3/c1-3-8-11(17)13(18-2)20-12(19-8)6-4-5-7(15)10(16)9(6)14/h4-5H,3H2,1-2H3,(H,18,19,20)
InChIKeyVHHAYHRTBYRTRR-UHFFFAOYSA-N
XLogP4.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.06
LogP ≤ 54.39
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-iodopyrimidin-4-amine
CID 107539759
6-ethyl-2-(2-ethylphenyl)-5-iodo-N-methylpyrimidin-4-amine
CID 66297157
6-ethyl-5-iodo-N-methyl-2-naphthalen-1-ylpyrimidin-4-amine
CID 66298495
2-(2-bromo-4-fluorophenyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 107281453
2-(2-bromo-3,4-difluorophenyl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
CID 107537899
2-(2-bromo-5-fluorophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
CID 107924001
2-(2,5-dimethylthiophen-3-yl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine
CID 66297540
2-(2-bromo-3,4-difluorophenyl)-N-methyl-6-propylpyrimidin-4-amine
CID 107539712
6-ethyl-5-iodo-2-[2-(methoxymethyl)phenyl]-N-methylpyrimidin-4-amine
CID 66295420
6-ethyl-5-iodo-N-methyl-2-quinolin-8-ylpyrimidin-4-amine
CID 66297541
2-(2-bromophenyl)-5-iodo-N-methyl-6-propylpyrimidin-4-amine
CID 66304987
4,6-dibromo-2-(2-bromo-3,4-difluorophenyl)pyrimidine
CID 107537902

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine (CID 107539760) is 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine is CCc1nc(-c2ccc(F)c(F)c2Br)nc(NC)c1I.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is VHHAYHRTBYRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2IN3/c1-3-8-11(17)13(18-2)20-12(19-8)6-4-5-7(15)10(16)9(6)14/h4-5H,3H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine?
2-(2-bromo-3,4-difluorophenyl)-6-ethyl-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 454.06 g/mol, XLogP of 4.39, 3 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-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 107539760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).