ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate

C22H23N5O4 — CID 19146402

IUPACethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cccc(C(=O)OCC)c3)c2N)cc1
InChIInChI=1S/C22H23N5O4/c1-3-30-21(28)14-8-10-16(11-9-14)26-19-18(23)20(25-13-24-19)27-17-7-5-6-15(12-17)22(29)31-4-2/h5-13H,3-4,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyACFLBJYGCJGBPA-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.90
Rot. Bonds8

About ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19146402) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID19146402
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Nameethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cccc(C(=O)OCC)c3)c2N)cc1
InChIInChI=1S/C22H23N5O4/c1-3-30-21(28)14-8-10-16(11-9-14)26-19-18(23)20(25-13-24-19)27-17-7-5-6-15(12-17)22(29)31-4-2/h5-13H,3-4,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyACFLBJYGCJGBPA-UHFFFAOYSA-N
XLogP3.90
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152054
ethyl 3-[[5-amino-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19138472
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate (CID 19146402) is ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(Nc3cccc(C(=O)OCC)c3)c2N)cc1.
What is the InChIKey of ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ACFLBJYGCJGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-30-21(28)14-8-10-16(11-9-14)26-19-18(23)20(25-13-24-19)27-17-7-5-6-15(12-17)22(29)31-4-2/h5-13H,3-4,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 421.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).