2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine

C28H31BrF2N8 — CID 159739671

IUPAC2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine
SMILESC1CNCCN1.Fc1cc(Br)ccc1-c1ncccn1.Fc1cc(N2CCNCC2)ccc1-c1ncccn1
InChIInChI=1S/C14H15FN4.C10H6BrFN2.C4H10N2/c15-13-10-11(19-8-6-16-7-9-19)2-3-12(13)14-17-4-1-5-18-14;11-7-2-3-8(9(12)6-7)10-13-4-1-5-14-10;1-2-6-4-3-5-1/h1-5,10,16H,6-9H2;1-6H;5-6H,1-4H2
InChIKeyNCHFEYHQVJXURA-UHFFFAOYSA-N
MW597.51 g/mol
LogP3.92
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine

2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine (PubChem CID 159739671) has the molecular formula C28H31BrF2N8 and a molecular weight of 597.51 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine
PubChem CID159739671
Molecular FormulaC28H31BrF2N8
Molecular Weight597.51 g/mol
Exact Mass596.18
IUPAC Name2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine
SMILESC1CNCCN1.Fc1cc(Br)ccc1-c1ncccn1.Fc1cc(N2CCNCC2)ccc1-c1ncccn1
InChIInChI=1S/C14H15FN4.C10H6BrFN2.C4H10N2/c15-13-10-11(19-8-6-16-7-9-19)2-3-12(13)14-17-4-1-5-18-14;11-7-2-3-8(9(12)6-7)10-13-4-1-5-14-10;1-2-6-4-3-5-1/h1-5,10,16H,6-9H2;1-6H;5-6H,1-4H2
InChIKeyNCHFEYHQVJXURA-UHFFFAOYSA-N
XLogP3.92
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 69037581
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CID 154914716
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine (CID 159739671) is 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine is C1CNCCN1.Fc1cc(Br)ccc1-c1ncccn1.Fc1cc(N2CCNCC2)ccc1-c1ncccn1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine?
The InChIKey is NCHFEYHQVJXURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4.C10H6BrFN2.C4H10N2/c15-13-10-11(19-8-6-16-7-9-19)2-3-12(13)14-17-4-1-5-18-14;11-7-2-3-8(9(12)6-7)10-13-4-1-5-14-10;1-2-6-4-3-5-1/h1-5,10,16H,6-9H2;1-6H;5-6H,1-4H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine?
2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine has a molecular weight of 597.51 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine is sourced from PubChem (CID 159739671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).