3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid

C20H20N4O2 — CID 113194488

IUPAC3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2nc(C)cc(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-14-7-9-16(10-8-14)23-20-21-13(2)11-18(24-20)22-17-6-4-5-15(12-17)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyWEUHPUCHONMLOC-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.53
Rot. Bonds6

About 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid

3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194488) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194488
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1ccc(Nc2nc(C)cc(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-3-14-7-9-16(10-8-14)23-20-21-13(2)11-18(24-20)22-17-6-4-5-15(12-17)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyWEUHPUCHONMLOC-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

3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
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
2-N-(4-bromophenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928671
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194488) is 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is CCc1ccc(Nc2nc(C)cc(Nc3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WEUHPUCHONMLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-14-7-9-16(10-8-14)23-20-21-13(2)11-18(24-20)22-17-6-4-5-15(12-17)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[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 3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).