3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline

C21H19N5O — CID 171729518

IUPAC3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline
SMILESc1coc(-c2cc(-c3cnc4ccccc4c3)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C21H19N5O/c1-2-5-17-15(4-1)12-16(14-23-17)18-13-19(20-6-3-11-27-20)25-21(24-18)26-9-7-22-8-10-26/h1-6,11-14,22H,7-10H2
InChIKeyMUELNTDKPHPXBJ-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.36
Rot. Bonds3

About 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline

3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline (PubChem CID 171729518) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline.

Molecular Properties

Compound Name3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline
PubChem CID171729518
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline
SMILESc1coc(-c2cc(-c3cnc4ccccc4c3)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C21H19N5O/c1-2-5-17-15(4-1)12-16(14-23-17)18-13-19(20-6-3-11-27-20)25-21(24-18)26-9-7-22-8-10-26/h1-6,11-14,22H,7-10H2
InChIKeyMUELNTDKPHPXBJ-UHFFFAOYSA-N
XLogP3.36
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline?
The IUPAC name of 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline (CID 171729518) is 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline.
What is the SMILES notation for 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline?
The canonical SMILES for 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline is c1coc(-c2cc(-c3cnc4ccccc4c3)nc(N3CCNCC3)n2)c1.
What is the InChIKey of 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline?
The InChIKey is MUELNTDKPHPXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-2-5-17-15(4-1)12-16(14-23-17)18-13-19(20-6-3-11-27-20)25-21(24-18)26-9-7-22-8-10-26/h1-6,11-14,22H,7-10H2.
What are the key properties of 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline?
3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline has a molecular weight of 357.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(furan-2-yl)-2-piperazin-1-ylpyrimidin-4-yl]quinoline is sourced from PubChem (CID 171729518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).