5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine

C11H10BrFN4 — CID 80755125

IUPAC5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)ncc2Br)c(F)c1
InChIInChI=1S/C11H10BrFN4/c1-6-2-3-9(8(13)4-6)16-10-7(12)5-15-11(14)17-10/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyDKKLZOKOFZOFSZ-UHFFFAOYSA-N
MW297.13 g/mol
LogP3.01
Rot. Bonds2

About 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 80755125) has the molecular formula C11H10BrFN4 and a molecular weight of 297.13 g/mol. Its IUPAC name is 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine
PubChem CID80755125
Molecular FormulaC11H10BrFN4
Molecular Weight297.13 g/mol
Exact Mass296.01
IUPAC Name5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)ncc2Br)c(F)c1
InChIInChI=1S/C11H10BrFN4/c1-6-2-3-9(8(13)4-6)16-10-7(12)5-15-11(14)17-10/h2-5H,1H3,(H3,14,15,16,17)
InChIKeyDKKLZOKOFZOFSZ-UHFFFAOYSA-N
XLogP3.01
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine (CID 80755125) is 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nc(N)ncc2Br)c(F)c1.
What is the InChIKey of 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DKKLZOKOFZOFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4/c1-6-2-3-9(8(13)4-6)16-10-7(12)5-15-11(14)17-10/h2-5H,1H3,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 297.13 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80755125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).