4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

C11H9BrF2N4 — CID 107639327

IUPAC4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(Nc2cc(F)ccc2Br)n1
InChIInChI=1S/C11H9BrF2N4/c1-15-11-16-5-8(14)10(18-11)17-9-4-6(13)2-3-7(9)12/h2-5H,1H3,(H2,15,16,17,18)
InChIKeyCAFSAYRCLMYZEE-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.30
Rot. Bonds3

About 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 107639327) has the molecular formula C11H9BrF2N4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
PubChem CID107639327
Molecular FormulaC11H9BrF2N4
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC Name4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(Nc2cc(F)ccc2Br)n1
InChIInChI=1S/C11H9BrF2N4/c1-15-11-16-5-8(14)10(18-11)17-9-4-6(13)2-3-7(9)12/h2-5H,1H3,(H2,15,16,17,18)
InChIKeyCAFSAYRCLMYZEE-UHFFFAOYSA-N
XLogP3.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (CID 107639327) is 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(Nc2cc(F)ccc2Br)n1.
What is the InChIKey of 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is CAFSAYRCLMYZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N4/c1-15-11-16-5-8(14)10(18-11)17-9-4-6(13)2-3-7(9)12/h2-5H,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 315.12 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromo-5-fluorophenyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 107639327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).