2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine

C17H21BrN4 — CID 155800537

IUPAC2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCN(CCc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C17H21BrN4/c1-14-6-8-19-17(20-14)22-12-10-21(11-13-22)9-7-15-2-4-16(18)5-3-15/h2-6,8H,7,9-13H2,1H3
InChIKeyHVYNNBQZRLUDQA-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine

2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine (PubChem CID 155800537) has the molecular formula C17H21BrN4 and a molecular weight of 361.29 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine
PubChem CID155800537
Molecular FormulaC17H21BrN4
Molecular Weight361.29 g/mol
Exact Mass360.09
IUPAC Name2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCN(CCc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C17H21BrN4/c1-14-6-8-19-17(20-14)22-12-10-21(11-13-22)9-7-15-2-4-16(18)5-3-15/h2-6,8H,7,9-13H2,1H3
InChIKeyHVYNNBQZRLUDQA-UHFFFAOYSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine (CID 155800537) is 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine is Cc1ccnc(N2CCN(CCc3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine?
The InChIKey is HVYNNBQZRLUDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4/c1-14-6-8-19-17(20-14)22-12-10-21(11-13-22)9-7-15-2-4-16(18)5-3-15/h2-6,8H,7,9-13H2,1H3.
What are the key properties of 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine?
2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine has a molecular weight of 361.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 155800537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).