2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

C16H23BrN6 — CID 14726857

IUPAC2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESCc1nn(CCCCN2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C16H23BrN6/c1-14-15(17)13-23(20-14)8-3-2-7-21-9-11-22(12-10-21)16-18-5-4-6-19-16/h4-6,13H,2-3,7-12H2,1H3
InChIKeyZBIRDOWQBNTXKX-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (PubChem CID 14726857) has the molecular formula C16H23BrN6 and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
PubChem CID14726857
Molecular FormulaC16H23BrN6
Molecular Weight379.31 g/mol
Exact Mass378.12
IUPAC Name2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESCc1nn(CCCCN2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C16H23BrN6/c1-14-15(17)13-23(20-14)8-3-2-7-21-9-11-22(12-10-21)16-18-5-4-6-19-16/h4-6,13H,2-3,7-12H2,1H3
InChIKeyZBIRDOWQBNTXKX-UHFFFAOYSA-N
XLogP2.35
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.35
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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Related Compounds

2-[4-[4-[4-(4-bromophenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
CID 59144971
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
5-bromo-2-[4-(4-pyrazol-1-ylbutyl)piperazin-1-yl]pyrimidine
CID 59144822
2,3-dimethyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butoxy]pyrazine
CID 139654545
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-carboxamide
CID 15788033
2-[4-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
CID 15788035
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 60853273
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 19583597
2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine;dihydrochloride
CID 46736988

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (CID 14726857) is 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is Cc1nn(CCCCN2CCN(c3ncccn3)CC2)cc1Br.
What is the InChIKey of 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The InChIKey is ZBIRDOWQBNTXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6/c1-14-15(17)13-23(20-14)8-3-2-7-21-9-11-22(12-10-21)16-18-5-4-6-19-16/h4-6,13H,2-3,7-12H2,1H3.
What are the key properties of 2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
2-[4-[4-(4-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine has a molecular weight of 379.31 g/mol, XLogP of 2.35, 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-bromo-3-methylpyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 14726857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).