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

C20H20N4O2 — CID 113194644

IUPAC2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2nc(C)cc(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-14-8-10-15(11-9-14)22-20-21-13(2)12-18(24-20)23-17-7-5-4-6-16(17)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyMBFAEPKMKVBVLO-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.53
Rot. Bonds6

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

2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194644) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194644
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2nc(C)cc(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-14-8-10-15(11-9-14)22-20-21-13(2)12-18(24-20)23-17-7-5-4-6-16(17)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyMBFAEPKMKVBVLO-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

2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 91900822
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565
4-N-(2-ethoxyphenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928725
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
4-N-(4-chlorophenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928718
2-N-(4-chlorophenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928668
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194644) is 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is CCc1ccc(Nc2nc(C)cc(Nc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MBFAEPKMKVBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-14-8-10-15(11-9-14)22-20-21-13(2)12-18(24-20)23-17-7-5-4-6-16(17)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-ethylanilino)-6-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 2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).