ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate

C23H21N5O3 — CID 19142000

IUPACethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Oc3cccc4ccc(C)nc34)c2N)c1
InChIInChI=1S/C23H21N5O3/c1-3-30-23(29)16-7-4-8-17(12-16)28-21-19(24)22(26-13-25-21)31-18-9-5-6-15-11-10-14(2)27-20(15)18/h4-13H,3,24H2,1-2H3,(H,25,26,28)
InChIKeyNJMLQGWFQNYLBF-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.63
Rot. Bonds6

About ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate

ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate (PubChem CID 19142000) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
PubChem CID19142000
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Nameethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Oc3cccc4ccc(C)nc34)c2N)c1
InChIInChI=1S/C23H21N5O3/c1-3-30-23(29)16-7-4-8-17(12-16)28-21-19(24)22(26-13-25-21)31-18-9-5-6-15-11-10-14(2)27-20(15)18/h4-13H,3,24H2,1-2H3,(H,25,26,28)
InChIKeyNJMLQGWFQNYLBF-UHFFFAOYSA-N
XLogP4.63
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-[4-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]phenyl]acetamide
CID 19141998
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
4-N-(4-bromophenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141939
4-N-(3-chloro-4-fluorophenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141993
1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547428
4-N-(2,4-dimethylphenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141896
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
4-N-(2,5-dichlorophenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141921
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
1-[3-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]phenyl]ethanone
CID 22543595
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 22541174
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate (CID 19142000) is ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Oc3cccc4ccc(C)nc34)c2N)c1.
What is the InChIKey of ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
The InChIKey is NJMLQGWFQNYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-3-30-23(29)16-7-4-8-17(12-16)28-21-19(24)22(26-13-25-21)31-18-9-5-6-15-11-10-14(2)27-20(15)18/h4-13H,3,24H2,1-2H3,(H,25,26,28).
What are the key properties of ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate?
ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19142000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).