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

C21H25BrN6 — CID 59144971

IUPAC2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccc(-c2cnn(CCCCN3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C21H25BrN6/c22-20-6-4-18(5-7-20)19-16-25-28(17-19)11-2-1-10-26-12-14-27(15-13-26)21-23-8-3-9-24-21/h3-9,16-17H,1-2,10-15H2
InChIKeyKTXAFJNFXGEYAI-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.70
Rot. Bonds7

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

2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine (PubChem CID 59144971) has the molecular formula C21H25BrN6 and a molecular weight of 441.38 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
PubChem CID59144971
Molecular FormulaC21H25BrN6
Molecular Weight441.38 g/mol
Exact Mass440.13
IUPAC Name2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
SMILESBrc1ccc(-c2cnn(CCCCN3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C21H25BrN6/c22-20-6-4-18(5-7-20)19-16-25-28(17-19)11-2-1-10-26-12-14-27(15-13-26)21-23-8-3-9-24-21/h3-9,16-17H,1-2,10-15H2
InChIKeyKTXAFJNFXGEYAI-UHFFFAOYSA-N
XLogP3.70
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.70
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-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine (CID 59144971) is 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine is Brc1ccc(-c2cnn(CCCCN3CCN(c4ncccn4)CC3)c2)cc1.
What is the InChIKey of 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The InChIKey is KTXAFJNFXGEYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6/c22-20-6-4-18(5-7-20)19-16-25-28(17-19)11-2-1-10-26-12-14-27(15-13-26)21-23-8-3-9-24-21/h3-9,16-17H,1-2,10-15H2.
What are the key properties of 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine has a molecular weight of 441.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 59144971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).