4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

C13H12BrF3N4 — CID 114564530

IUPAC4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(Nc1cc(C(F)(F)F)nc(N)n1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrF3N4/c1-7(8-3-2-4-9(14)5-8)19-11-6-10(13(15,16)17)20-12(18)21-11/h2-7H,1H3,(H3,18,19,20,21)
InChIKeyHVBQWKOBNKIBOC-UHFFFAOYSA-N
MW361.17 g/mol
LogP4.01
Rot. Bonds3

About 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114564530) has the molecular formula C13H12BrF3N4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114564530
Molecular FormulaC13H12BrF3N4
Molecular Weight361.17 g/mol
Exact Mass360.02
IUPAC Name4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(Nc1cc(C(F)(F)F)nc(N)n1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrF3N4/c1-7(8-3-2-4-9(14)5-8)19-11-6-10(13(15,16)17)20-12(18)21-11/h2-7H,1H3,(H3,18,19,20,21)
InChIKeyHVBQWKOBNKIBOC-UHFFFAOYSA-N
XLogP4.01
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562409
4-N-[1-(3-bromophenyl)ethyl]-6-N-ethylpyrimidine-2,4,6-triamine
CID 80807102
4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine
CID 80801904
2-N-[1-(3-bromophenyl)ethyl]pyrazine-2,6-diamine
CID 78988750
4-N-(5-methylhexan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565132
N-[1-(3-bromophenyl)ethyl]-6-hydrazinylpyrazin-2-amine
CID 80905386
4-N-(1-methoxypropan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563868
N-[1-(3-bromophenyl)ethyl]-4-chloro-2-(trifluoromethyl)aniline
CID 43093498
N-[1-(3-bromophenyl)ethyl]pyridin-2-amine
CID 60969828
4-N-[1-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 113221029
(2S)-2-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 114986067
5-bromo-N-[1-(3-bromophenyl)ethyl]-4-methylpyridin-2-amine
CID 114869184

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114564530) is 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is CC(Nc1cc(C(F)(F)F)nc(N)n1)c1cccc(Br)c1.
What is the InChIKey of 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HVBQWKOBNKIBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4/c1-7(8-3-2-4-9(14)5-8)19-11-6-10(13(15,16)17)20-12(18)21-11/h2-7H,1H3,(H3,18,19,20,21).
What are the key properties of 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 361.17 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-bromophenyl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114564530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).