2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine

C12H11BrFN3 — CID 82801474

IUPAC2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H11BrFN3/c1-2-15-11-5-6-16-12(17-11)8-3-4-10(14)9(13)7-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyZPLVJBNDESLVNW-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.48
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine

2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine (PubChem CID 82801474) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine
PubChem CID82801474
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine
SMILESCCNc1ccnc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H11BrFN3/c1-2-15-11-5-6-16-12(17-11)8-3-4-10(14)9(13)7-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyZPLVJBNDESLVNW-UHFFFAOYSA-N
XLogP3.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine (CID 82801474) is 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine is CCNc1ccnc(-c2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine?
The InChIKey is ZPLVJBNDESLVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c1-2-15-11-5-6-16-12(17-11)8-3-4-10(14)9(13)7-8/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine?
2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine has a molecular weight of 296.14 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 82801474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).