4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid

C20H20N4O2 — CID 39820555

IUPAC4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid
SMILESCN1CCN(c2ncnc3ccc(-c4ccc(C(=O)O)cc4)cc23)CC1
InChIInChI=1S/C20H20N4O2/c1-23-8-10-24(11-9-23)19-17-12-16(6-7-18(17)21-13-22-19)14-2-4-15(5-3-14)20(25)26/h2-7,12-13H,8-11H2,1H3,(H,25,26)
InChIKeyIZGGOBQBJBSHPG-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.75
Rot. Bonds3

About 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid

4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid (PubChem CID 39820555) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid
PubChem CID39820555
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid
SMILESCN1CCN(c2ncnc3ccc(-c4ccc(C(=O)O)cc4)cc23)CC1
InChIInChI=1S/C20H20N4O2/c1-23-8-10-24(11-9-23)19-17-12-16(6-7-18(17)21-13-22-19)14-2-4-15(5-3-14)20(25)26/h2-7,12-13H,8-11H2,1H3,(H,25,26)
InChIKeyIZGGOBQBJBSHPG-UHFFFAOYSA-N
XLogP2.75
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methane;4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline
CID 161469747
4-(4-methylpiperazin-1-yl)quinazoline-6-carbaldehyde
CID 57469649
6-ethyl-4-(4-methylpiperazin-1-yl)quinazoline
CID 21002576
N-[(2S)-1-(dimethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 140620780
6-(4-chlorophenyl)-4-piperidin-1-ylquinazoline
CID 69016475
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
piperidin-1-yl-(4-pyrrolidin-1-ylquinazolin-6-yl)methanone
CID 71842473
N,N-dimethyl-4-(4-piperazin-1-ylquinazolin-6-yl)aniline
CID 3234272
4-morpholin-4-ylquinazoline-7-carboxylic acid
CID 1414121
6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
CID 22031467
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]benzamide
CID 173113564

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid (CID 39820555) is 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid is CN1CCN(c2ncnc3ccc(-c4ccc(C(=O)O)cc4)cc23)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid?
The InChIKey is IZGGOBQBJBSHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-23-8-10-24(11-9-23)19-17-12-16(6-7-18(17)21-13-22-19)14-2-4-15(5-3-14)20(25)26/h2-7,12-13H,8-11H2,1H3,(H,25,26).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid?
4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 39820555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).