2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

C15H21BrN6 — CID 14726850

IUPAC2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESBrc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H21BrN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
InChIKeyATALGGVYPSLBSH-UHFFFAOYSA-N
MW365.28 g/mol
LogP2.04
Rot. Bonds6

About 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (PubChem CID 14726850) has the molecular formula C15H21BrN6 and a molecular weight of 365.28 g/mol. Its IUPAC name is 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
PubChem CID14726850
Molecular FormulaC15H21BrN6
Molecular Weight365.28 g/mol
Exact Mass364.10
IUPAC Name2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESBrc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H21BrN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
InChIKeyATALGGVYPSLBSH-UHFFFAOYSA-N
XLogP2.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (CID 14726850) is 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is Brc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The InChIKey is ATALGGVYPSLBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2.
What are the key properties of 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine has a molecular weight of 365.28 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-bromopyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 14726850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).