ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate

C26H27N5O5 — CID 20826893

IUPACethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(c1cnc2ccccc2c1)c1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C26H27N5O5/c1-5-36-24(32)16-31(19-12-17-8-6-7-9-20(17)28-15-19)23-10-11-27-26(30-23)29-18-13-21(33-2)25(35-4)22(14-18)34-3/h6-15H,5,16H2,1-4H3,(H,27,29,30)
InChIKeyDOEONVBAYJJGIB-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.50
Rot. Bonds10

About ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate

ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate (PubChem CID 20826893) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate
PubChem CID20826893
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Nameethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CN(c1cnc2ccccc2c1)c1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C26H27N5O5/c1-5-36-24(32)16-31(19-12-17-8-6-7-9-20(17)28-15-19)23-10-11-27-26(30-23)29-18-13-21(33-2)25(35-4)22(14-18)34-3/h6-15H,5,16H2,1-4H3,(H,27,29,30)
InChIKeyDOEONVBAYJJGIB-UHFFFAOYSA-N
XLogP4.50
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate (CID 20826893) is ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate is CCOC(=O)CN(c1cnc2ccccc2c1)c1ccnc(Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate?
The InChIKey is DOEONVBAYJJGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-5-36-24(32)16-31(19-12-17-8-6-7-9-20(17)28-15-19)23-10-11-27-26(30-23)29-18-13-21(33-2)25(35-4)22(14-18)34-3/h6-15H,5,16H2,1-4H3,(H,27,29,30).
What are the key properties of ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate?
ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate has a molecular weight of 489.53 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[quinolin-3-yl-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 20826893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).