5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine

C12H12BrClFN3 — CID 22060344

IUPAC5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
SMILESCC(NC1(Cl)N=CC(Br)=CN1)c1ccc(F)cc1
InChIInChI=1S/C12H12BrClFN3/c1-8(9-2-4-11(15)5-3-9)18-12(14)16-6-10(13)7-17-12/h2-8,16,18H,1H3
InChIKeyJBJBJUSFAKTSFX-UHFFFAOYSA-N
MW332.60 g/mol
LogP3.24
Rot. Bonds3

About 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine

5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine (PubChem CID 22060344) has the molecular formula C12H12BrClFN3 and a molecular weight of 332.60 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
PubChem CID22060344
Molecular FormulaC12H12BrClFN3
Molecular Weight332.60 g/mol
Exact Mass330.99
IUPAC Name5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
SMILESCC(NC1(Cl)N=CC(Br)=CN1)c1ccc(F)cc1
InChIInChI=1S/C12H12BrClFN3/c1-8(9-2-4-11(15)5-3-9)18-12(14)16-6-10(13)7-17-12/h2-8,16,18H,1H3
InChIKeyJBJBJUSFAKTSFX-UHFFFAOYSA-N
XLogP3.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
The IUPAC name of 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine (CID 22060344) is 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
The canonical SMILES for 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine is CC(NC1(Cl)N=CC(Br)=CN1)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
The InChIKey is JBJBJUSFAKTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3/c1-8(9-2-4-11(15)5-3-9)18-12(14)16-6-10(13)7-17-12/h2-8,16,18H,1H3.
What are the key properties of 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine has a molecular weight of 332.60 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine is sourced from PubChem (CID 22060344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).