2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine

C15H17BrN4 — CID 754229

IUPAC2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H17BrN4/c16-14-4-1-3-13(11-14)12-19-7-9-20(10-8-19)15-17-5-2-6-18-15/h1-6,11H,7-10,12H2
InChIKeyNSGCPCHWOFJAAH-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.56
Rot. Bonds3

About 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 754229) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID754229
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESBrc1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H17BrN4/c16-14-4-1-3-13(11-14)12-19-7-9-20(10-8-19)15-17-5-2-6-18-15/h1-6,11H,7-10,12H2
InChIKeyNSGCPCHWOFJAAH-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 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine (CID 754229) is 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine is Brc1cccc(CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is NSGCPCHWOFJAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c16-14-4-1-3-13(11-14)12-19-7-9-20(10-8-19)15-17-5-2-6-18-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(3-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 2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 754229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).