6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine

C13H13BrFN3 — CID 80976858

IUPAC6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(N)c(C)c(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C13H13BrFN3/c1-3-11-17-12(7(2)13(16)18-11)9-6-8(14)4-5-10(9)15/h4-6H,3H2,1-2H3,(H2,16,17,18)
InChIKeyOCBUXUBFCDTAEB-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.50
Rot. Bonds2

About 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine

6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine (PubChem CID 80976858) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine
PubChem CID80976858
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(N)c(C)c(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C13H13BrFN3/c1-3-11-17-12(7(2)13(16)18-11)9-6-8(14)4-5-10(9)15/h4-6H,3H2,1-2H3,(H2,16,17,18)
InChIKeyOCBUXUBFCDTAEB-UHFFFAOYSA-N
XLogP3.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine (CID 80976858) is 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine is CCc1nc(N)c(C)c(-c2cc(Br)ccc2F)n1.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine?
The InChIKey is OCBUXUBFCDTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-3-11-17-12(7(2)13(16)18-11)9-6-8(14)4-5-10(9)15/h4-6H,3H2,1-2H3,(H2,16,17,18).
What are the key properties of 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine?
6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine has a molecular weight of 310.17 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 80976858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).