4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C21H28N6O2 — CID 68734107

IUPAC4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)(C)N1CCN(c2cnc(N3CCN(C(=O)O)c4ccccc43)nc2)CC1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)25-10-8-24(9-11-25)16-14-22-19(23-15-16)26-12-13-27(20(28)29)18-7-5-4-6-17(18)26/h4-7,14-15H,8-13H2,1-3H3,(H,28,29)
InChIKeyXFKPFUSRZOQMTF-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.03
Rot. Bonds2

About 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 68734107) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID68734107
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)(C)N1CCN(c2cnc(N3CCN(C(=O)O)c4ccccc43)nc2)CC1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)25-10-8-24(9-11-25)16-14-22-19(23-15-16)26-12-13-27(20(28)29)18-7-5-4-6-17(18)26/h4-7,14-15H,8-13H2,1-3H3,(H,28,29)
InChIKeyXFKPFUSRZOQMTF-UHFFFAOYSA-N
XLogP3.03
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 68734107) is 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(C)(C)N1CCN(c2cnc(N3CCN(C(=O)O)c4ccccc43)nc2)CC1.
What is the InChIKey of 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is XFKPFUSRZOQMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-21(2,3)25-10-8-24(9-11-25)16-14-22-19(23-15-16)26-12-13-27(20(28)29)18-7-5-4-6-17(18)26/h4-7,14-15H,8-13H2,1-3H3,(H,28,29).
What are the key properties of 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 396.50 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 68734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).