4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine

C16H18BrF3N6 — CID 155981514

IUPAC4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN(c3ncc(Br)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C16H18BrF3N6/c1-24(2)15-21-4-3-13(23-15)25-5-7-26(8-6-25)14-12(16(18,19)20)9-11(17)10-22-14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyQIUKOWAWLUGQIP-UHFFFAOYSA-N
MW431.26 g/mol
LogP3.05
Rot. Bonds3

About 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 155981514) has the molecular formula C16H18BrF3N6 and a molecular weight of 431.26 g/mol. Its IUPAC name is 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID155981514
Molecular FormulaC16H18BrF3N6
Molecular Weight431.26 g/mol
Exact Mass430.07
IUPAC Name4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN(c3ncc(Br)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C16H18BrF3N6/c1-24(2)15-21-4-3-13(23-15)25-5-7-26(8-6-25)14-12(16(18,19)20)9-11(17)10-22-14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyQIUKOWAWLUGQIP-UHFFFAOYSA-N
XLogP3.05
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 155981514) is 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2CCN(c3ncc(Br)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is QIUKOWAWLUGQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N6/c1-24(2)15-21-4-3-13(23-15)25-5-7-26(8-6-25)14-12(16(18,19)20)9-11(17)10-22-14/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 431.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 155981514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).