2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine

C17H20BrFN4 — CID 53318897

IUPAC2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCN(Cc3cc(F)ccc3Br)CC2)nc1
InChIInChI=1S/C17H20BrFN4/c1-2-13-10-20-17(21-11-13)23-7-5-22(6-8-23)12-14-9-15(19)3-4-16(14)18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyXAMBVQWNRUJGGP-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine

2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine (PubChem CID 53318897) has the molecular formula C17H20BrFN4 and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine
PubChem CID53318897
Molecular FormulaC17H20BrFN4
Molecular Weight379.28 g/mol
Exact Mass378.09
IUPAC Name2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCN(Cc3cc(F)ccc3Br)CC2)nc1
InChIInChI=1S/C17H20BrFN4/c1-2-13-10-20-17(21-11-13)23-7-5-22(6-8-23)12-14-9-15(19)3-4-16(14)18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyXAMBVQWNRUJGGP-UHFFFAOYSA-N
XLogP3.26
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine (CID 53318897) is 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCN(Cc3cc(F)ccc3Br)CC2)nc1.
What is the InChIKey of 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine?
The InChIKey is XAMBVQWNRUJGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4/c1-2-13-10-20-17(21-11-13)23-7-5-22(6-8-23)12-14-9-15(19)3-4-16(14)18/h3-4,9-11H,2,5-8,12H2,1H3.
What are the key properties of 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine?
2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine has a molecular weight of 379.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-5-fluorophenyl)methyl]piperazin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 53318897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).