1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine

C19H27BrN6 — CID 172743844

IUPAC1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine
SMILESCc1cccnc1C1CCCN1Cc1nc(N2CCN(C)CC2)cn1Br
InChIInChI=1S/C19H27BrN6/c1-15-5-3-7-21-19(15)16-6-4-8-25(16)13-18-22-17(14-26(18)20)24-11-9-23(2)10-12-24/h3,5,7,14,16H,4,6,8-13H2,1-2H3
InChIKeyJLLHTTAHONKPRE-UHFFFAOYSA-N
MW419.37 g/mol
LogP2.83
Rot. Bonds4

About 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine

1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine (PubChem CID 172743844) has the molecular formula C19H27BrN6 and a molecular weight of 419.37 g/mol. Its IUPAC name is 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine
PubChem CID172743844
Molecular FormulaC19H27BrN6
Molecular Weight419.37 g/mol
Exact Mass418.15
IUPAC Name1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine
SMILESCc1cccnc1C1CCCN1Cc1nc(N2CCN(C)CC2)cn1Br
InChIInChI=1S/C19H27BrN6/c1-15-5-3-7-21-19(15)16-6-4-8-25(16)13-18-22-17(14-26(18)20)24-11-9-23(2)10-12-24/h3,5,7,14,16H,4,6,8-13H2,1-2H3
InChIKeyJLLHTTAHONKPRE-UHFFFAOYSA-N
XLogP2.83
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine (CID 172743844) is 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine is Cc1cccnc1C1CCCN1Cc1nc(N2CCN(C)CC2)cn1Br.
What is the InChIKey of 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine?
The InChIKey is JLLHTTAHONKPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN6/c1-15-5-3-7-21-19(15)16-6-4-8-25(16)13-18-22-17(14-26(18)20)24-11-9-23(2)10-12-24/h3,5,7,14,16H,4,6,8-13H2,1-2H3.
What are the key properties of 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine?
1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine has a molecular weight of 419.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]-4-methylpiperazine is sourced from PubChem (CID 172743844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).