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

C20H20N4O3 — CID 113194356

IUPAC4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOc1ccccc1Nc1nc(C)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H20N4O3/c1-3-27-17-7-5-4-6-16(17)23-20-21-13(2)12-18(24-20)22-15-10-8-14(9-11-15)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyBBJCFDXLMKRBRZ-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.37
Rot. Bonds7

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

4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194356) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194356
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOc1ccccc1Nc1nc(C)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H20N4O3/c1-3-27-17-7-5-4-6-16(17)23-20-21-13(2)12-18(24-20)22-15-10-8-14(9-11-15)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyBBJCFDXLMKRBRZ-UHFFFAOYSA-N
XLogP4.37
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
4-N-(2-ethoxyphenyl)-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927430
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930861
4-N-(2-ethoxyphenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928725
4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194394
1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122286971
2-N-(2-ethoxyphenyl)-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930830
2-N-(3,4-dichlorophenyl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930806
2-N-(2-ethoxyphenyl)-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930829
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
2-N-tert-butyl-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112924802
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194356) is 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is CCOc1ccccc1Nc1nc(C)cc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BBJCFDXLMKRBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-27-17-7-5-4-6-16(17)23-20-21-13(2)12-18(24-20)22-15-10-8-14(9-11-15)19(25)26/h4-12H,3H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 364.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).