4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid

C19H19N5O3 — CID 19149280

IUPAC4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOc1ccc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2N)cc1
InChIInChI=1S/C19H19N5O3/c1-2-27-15-9-7-14(8-10-15)24-18-16(20)17(21-11-22-18)23-13-5-3-12(4-6-13)19(25)26/h3-11H,2,20H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyYXQLZJUJUPVUQI-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.64
Rot. Bonds7

About 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19149280) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID19149280
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOc1ccc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2N)cc1
InChIInChI=1S/C19H19N5O3/c1-2-27-15-9-7-14(8-10-15)24-18-16(20)17(21-11-22-18)23-13-5-3-12(4-6-13)19(25)26/h3-11H,2,20H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyYXQLZJUJUPVUQI-UHFFFAOYSA-N
XLogP3.64
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-ethoxyphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147676
4-[[5-amino-6-(propylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19135535
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19149215
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 19149224
4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid
CID 19151801
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
4-N-(4-ethoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19149235
4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
CID 19152597
4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19153151

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 19149280) is 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid is CCOc1ccc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YXQLZJUJUPVUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-2-27-15-9-7-14(8-10-15)24-18-16(20)17(21-11-22-18)23-13-5-3-12(4-6-13)19(25)26/h3-11H,2,20H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19149280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).