2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

C20H16Cl2N4O4 — CID 71502074

IUPAC2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(Nc2nc(Cl)c(Cl)c(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C20H16Cl2N4O4/c1-2-30-19(29)11-7-9-12(10-8-11)23-20-25-16(22)15(21)17(26-20)24-14-6-4-3-5-13(14)18(27)28/h3-10H,2H2,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeyOQFPRAQUAIJGPO-UHFFFAOYSA-N
MW447.28 g/mol
LogP5.15
Rot. Bonds7

About 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 71502074) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID71502074
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC Name2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(Nc2nc(Cl)c(Cl)c(Nc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C20H16Cl2N4O4/c1-2-30-19(29)11-7-9-12(10-8-11)23-20-25-16(22)15(21)17(26-20)24-14-6-4-3-5-13(14)18(27)28/h3-10H,2H2,1H3,(H,27,28)(H2,23,24,25,26)
InChIKeyOQFPRAQUAIJGPO-UHFFFAOYSA-N
XLogP5.15
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.28
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
2-(4-pentoxycarbonylanilino)benzoic acid
CID 44521001
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl benzoate;phthalic acid
CID 159584831
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid
CID 19833112
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
CID 12025852
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
CID 108807939

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 71502074) is 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is CCOC(=O)c1ccc(Nc2nc(Cl)c(Cl)c(Nc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OQFPRAQUAIJGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c1-2-30-19(29)11-7-9-12(10-8-11)23-20-25-16(22)15(21)17(26-20)24-14-6-4-3-5-13(14)18(27)28/h3-10H,2H2,1H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 447.28 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dichloro-2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 71502074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).