ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate

C22H19N5O2 — CID 112906513

IUPACethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(Nc2cccc3cccnc23)n1
InChIInChI=1S/C22H19N5O2/c1-2-29-21(28)16-9-3-4-10-17(16)25-19-12-14-24-22(27-19)26-18-11-5-7-15-8-6-13-23-20(15)18/h3-14H,2H2,1H3,(H2,24,25,26,27)
InChIKeyAMJJBJIUMNRXIE-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.69
Rot. Bonds6

About ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112906513) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112906513
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(Nc2cccc3cccnc23)n1
InChIInChI=1S/C22H19N5O2/c1-2-29-21(28)16-9-3-4-10-17(16)25-19-12-14-24-22(27-19)26-18-11-5-7-15-8-6-13-23-20(15)18/h3-14H,2H2,1H3,(H2,24,25,26,27)
InChIKeyAMJJBJIUMNRXIE-UHFFFAOYSA-N
XLogP4.69
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[5-(quinolin-8-ylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112969349
4-N-(2-ethoxyphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112904843
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate (CID 112906513) is ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(Nc2cccc3cccnc23)n1.
What is the InChIKey of ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is AMJJBJIUMNRXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-2-29-21(28)16-9-3-4-10-17(16)25-19-12-14-24-22(27-19)26-18-11-5-7-15-8-6-13-23-20(15)18/h3-14H,2H2,1H3,(H2,24,25,26,27).
What are the key properties of ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 385.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112906513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).