4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine

C15H17BrN4 — CID 155800347

IUPAC4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccc(CN2CCN(c3ccncn3)CC2)cc1
InChIInChI=1S/C15H17BrN4/c16-14-3-1-13(2-4-14)11-19-7-9-20(10-8-19)15-5-6-17-12-18-15/h1-6,12H,7-11H2
InChIKeyKDFZZUKTDGFUGD-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.56
Rot. Bonds3

About 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine

4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 155800347) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID155800347
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccc(CN2CCN(c3ccncn3)CC2)cc1
InChIInChI=1S/C15H17BrN4/c16-14-3-1-13(2-4-14)11-19-7-9-20(10-8-19)15-5-6-17-12-18-15/h1-6,12H,7-11H2
InChIKeyKDFZZUKTDGFUGD-UHFFFAOYSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine (CID 155800347) is 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine is Brc1ccc(CN2CCN(c3ccncn3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is KDFZZUKTDGFUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c16-14-3-1-13(2-4-14)11-19-7-9-20(10-8-19)15-5-6-17-12-18-15/h1-6,12H,7-11H2.
What are the key properties of 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 333.23 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 155800347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).