3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

C20H21N7O2 — CID 113193417

IUPAC3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2cccc(C(=O)O)c2)cc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C20H21N7O2/c1-14-23-17(25-16-5-2-4-15(12-16)19(28)29)13-18(24-14)26-8-10-27(11-9-26)20-21-6-3-7-22-20/h2-7,12-13H,8-11H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyMHSRXPODIGCFLU-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.34
Rot. Bonds5

About 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193417) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193417
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2cccc(C(=O)O)c2)cc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C20H21N7O2/c1-14-23-17(25-16-5-2-4-15(12-16)19(28)29)13-18(24-14)26-8-10-27(11-9-26)20-21-6-3-7-22-20/h2-7,12-13H,8-11H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyMHSRXPODIGCFLU-UHFFFAOYSA-N
XLogP2.34
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
2-methyl-N-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875519
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
N-tert-butyl-2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875572
N-(2-ethylphenyl)-2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875594
N-(3-chlorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875542
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
N-cyclopentyl-2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112868660
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 113193417) is 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2cccc(C(=O)O)c2)cc(N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MHSRXPODIGCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-14-23-17(25-16-5-2-4-15(12-16)19(28)29)13-18(24-14)26-8-10-27(11-9-26)20-21-6-3-7-22-20/h2-7,12-13H,8-11H2,1H3,(H,28,29)(H,23,24,25).
What are the key properties of 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 391.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).