2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C20H20N4O2 — CID 113194892

IUPAC2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2cc(Nc3ccccc3C(=O)O)nc(C)n2)c(C)c1
InChIInChI=1S/C20H20N4O2/c1-12-8-9-16(13(2)10-12)23-18-11-19(22-14(3)21-18)24-17-7-5-4-6-15(17)20(25)26/h4-11H,1-3H3,(H,25,26)(H2,21,22,23,24)
InChIKeyQFCYPDIUJLZIGS-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.59
Rot. Bonds5

About 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194892) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194892
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Nc2cc(Nc3ccccc3C(=O)O)nc(C)n2)c(C)c1
InChIInChI=1S/C20H20N4O2/c1-12-8-9-16(13(2)10-12)23-18-11-19(22-14(3)21-18)24-17-7-5-4-6-15(17)20(25)26/h4-11H,1-3H3,(H,25,26)(H2,21,22,23,24)
InChIKeyQFCYPDIUJLZIGS-UHFFFAOYSA-N
XLogP4.59
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194960
2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195124
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
6-(2,4-dimethylanilino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368652
2-(2,4-dimethylanilino)quinoline-4-carboxylate
CID 4166548
1-[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193605
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194821

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194892) is 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1ccc(Nc2cc(Nc3ccccc3C(=O)O)nc(C)n2)c(C)c1.
What is the InChIKey of 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is QFCYPDIUJLZIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12-8-9-16(13(2)10-12)23-18-11-19(22-14(3)21-18)24-17-7-5-4-6-15(17)20(25)26/h4-11H,1-3H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).