4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid

C20H20N4O2 — CID 113193226

IUPAC4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(CNc2cc(Nc3ccc(C(=O)O)cc3)nc(C)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-13-3-5-15(6-4-13)12-21-18-11-19(23-14(2)22-18)24-17-9-7-16(8-10-17)20(25)26/h3-11H,12H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeySJBIIRNGAJEVGG-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.15
Rot. Bonds6

About 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid

4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193226) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193226
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(CNc2cc(Nc3ccc(C(=O)O)cc3)nc(C)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-13-3-5-15(6-4-13)12-21-18-11-19(23-14(2)22-18)24-17-9-7-16(8-10-17)20(25)26/h3-11H,12H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeySJBIIRNGAJEVGG-UHFFFAOYSA-N
XLogP4.15
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
2-methyl-6-N-[(4-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112871962
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235
4-N-(4-bromophenyl)-2-methyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871986
6-N-[(4-fluorophenyl)methyl]-2-methyl-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112872493
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-[[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193213
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid (CID 113193226) is 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(CNc2cc(Nc3ccc(C(=O)O)cc3)nc(C)n2)cc1.
What is the InChIKey of 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SJBIIRNGAJEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-3-5-15(6-4-13)12-21-18-11-19(23-14(2)22-18)24-17-9-7-16(8-10-17)20(25)26/h3-11H,12H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).