2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid

C21H22N4O2 — CID 113194649

IUPAC2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(C)c(Nc2nc(C)cc(Nc3ccccc3C(=O)O)n2)c(C)c1
InChIInChI=1S/C21H22N4O2/c1-12-9-13(2)19(14(3)10-12)25-21-22-15(4)11-18(24-21)23-17-8-6-5-7-16(17)20(26)27/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
InChIKeyRLGPNARXCBIONO-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.90
Rot. Bonds5

About 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194649) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194649
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(C)c(Nc2nc(C)cc(Nc3ccccc3C(=O)O)n2)c(C)c1
InChIInChI=1S/C21H22N4O2/c1-12-9-13(2)19(14(3)10-12)25-21-22-15(4)11-18(24-21)23-17-8-6-5-7-16(17)20(26)27/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
InChIKeyRLGPNARXCBIONO-UHFFFAOYSA-N
XLogP4.90
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194569
2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 91900822
2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565
2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194573
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
N-[3-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112929109
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
6-methyl-2-N,4-N-bis(2-methylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 67948246
2-N-(2,6-dimethylphenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112926803
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113194649) is 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(C)c(Nc2nc(C)cc(Nc3ccccc3C(=O)O)n2)c(C)c1.
What is the InChIKey of 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RLGPNARXCBIONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-12-9-13(2)19(14(3)10-12)25-21-22-15(4)11-18(24-21)23-17-8-6-5-7-16(17)20(26)27/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).