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

C20H20N4O2 — CID 113193288

IUPAC4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)nc(C)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-14-4-8-16(9-5-14)23-18-12-19(22-13(2)21-18)24-17-10-6-15(7-11-17)20(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyZDCNLQCNHVTQBI-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.53
Rot. Bonds6

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

4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193288) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193288
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)nc(C)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-14-4-8-16(9-5-14)23-18-12-19(22-13(2)21-18)24-17-10-6-15(7-11-17)20(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyZDCNLQCNHVTQBI-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193335
6-N-(4-ethylphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877576
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847776
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193288) is 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is CCc1ccc(Nc2cc(Nc3ccc(C(=O)O)cc3)nc(C)n2)cc1.
What is the InChIKey of 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is ZDCNLQCNHVTQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-14-4-8-16(9-5-14)23-18-12-19(22-13(2)21-18)24-17-10-6-15(7-11-17)20(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).