4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid

C23H24N6O4 — CID 22538362

IUPAC4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1cccc(N2CCN(c3ncnc(Nc4ccc(C(=O)O)cc4)c3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C23H24N6O4/c1-15-4-3-5-19(16(15)2)27-10-12-28(13-11-27)22-20(29(32)33)21(24-14-25-22)26-18-8-6-17(7-9-18)23(30)31/h3-9,14H,10-13H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyDXAQJFHDBGLBDA-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.77
Rot. Bonds6

About 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22538362) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22538362
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1cccc(N2CCN(c3ncnc(Nc4ccc(C(=O)O)cc4)c3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C23H24N6O4/c1-15-4-3-5-19(16(15)2)27-10-12-28(13-11-27)22-20(29(32)33)21(24-14-25-22)26-18-8-6-17(7-9-18)23(30)31/h3-9,14H,10-13H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyDXAQJFHDBGLBDA-UHFFFAOYSA-N
XLogP3.77
TPSA124.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22530594
N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535562
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482529
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483860
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
CID 22527458
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538119
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22538362) is 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid is Cc1cccc(N2CCN(c3ncnc(Nc4ccc(C(=O)O)cc4)c3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DXAQJFHDBGLBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-15-4-3-5-19(16(15)2)27-10-12-28(13-11-27)22-20(29(32)33)21(24-14-25-22)26-18-8-6-17(7-9-18)23(30)31/h3-9,14H,10-13H2,1-2H3,(H,30,31)(H,24,25,26).
What are the key properties of 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 448.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22538362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).