4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine

C16H18BrFN4 — CID 171704326

IUPAC4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCN(Cc3cccc(Br)c3F)CC2)ncn1
InChIInChI=1S/C16H18BrFN4/c1-12-9-15(20-11-19-12)22-7-5-21(6-8-22)10-13-3-2-4-14(17)16(13)18/h2-4,9,11H,5-8,10H2,1H3
InChIKeyIXONCLYXCCYNLD-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.01
Rot. Bonds3

About 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine

4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine (PubChem CID 171704326) has the molecular formula C16H18BrFN4 and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine
PubChem CID171704326
Molecular FormulaC16H18BrFN4
Molecular Weight365.25 g/mol
Exact Mass364.07
IUPAC Name4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCN(Cc3cccc(Br)c3F)CC2)ncn1
InChIInChI=1S/C16H18BrFN4/c1-12-9-15(20-11-19-12)22-7-5-21(6-8-22)10-13-3-2-4-14(17)16(13)18/h2-4,9,11H,5-8,10H2,1H3
InChIKeyIXONCLYXCCYNLD-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The IUPAC name of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine (CID 171704326) is 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine is Cc1cc(N2CCN(Cc3cccc(Br)c3F)CC2)ncn1.
What is the InChIKey of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The InChIKey is IXONCLYXCCYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4/c1-12-9-15(20-11-19-12)22-7-5-21(6-8-22)10-13-3-2-4-14(17)16(13)18/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine?
4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine has a molecular weight of 365.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 171704326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).