2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C18H17N5O2 — CID 140976987

IUPAC2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2nc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H17N5O2/c24-17(25)14-12-13-4-1-2-5-15(13)21-16(14)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12H,8-11H2,(H,24,25)
InChIKeyPQHSYWPTRSNRJL-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.05
Rot. Bonds3

About 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 140976987) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID140976987
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2nc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H17N5O2/c24-17(25)14-12-13-4-1-2-5-15(13)21-16(14)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12H,8-11H2,(H,24,25)
InChIKeyPQHSYWPTRSNRJL-UHFFFAOYSA-N
XLogP2.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 140976987) is 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2nc1N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is PQHSYWPTRSNRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c24-17(25)14-12-13-4-1-2-5-15(13)21-16(14)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12H,8-11H2,(H,24,25).
What are the key properties of 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 335.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 140976987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).