ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate

C24H23N5O5 — CID 118706125

IUPACethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Nc2ccc(C)cc2)nc(OCc2cc3ccccc3oc2=O)n1
InChIInChI=1S/C24H23N5O5/c1-3-32-20(30)13-25-22-27-23(26-18-10-8-15(2)9-11-18)29-24(28-22)33-14-17-12-16-6-4-5-7-19(16)34-21(17)31/h4-12H,3,13-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyUWINRTGMJMAIIC-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.58
Rot. Bonds9

About ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate

ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 118706125) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID118706125
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Nameethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Nc2ccc(C)cc2)nc(OCc2cc3ccccc3oc2=O)n1
InChIInChI=1S/C24H23N5O5/c1-3-32-20(30)13-25-22-27-23(26-18-10-8-15(2)9-11-18)29-24(28-22)33-14-17-12-16-6-4-5-7-19(16)34-21(17)31/h4-12H,3,13-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyUWINRTGMJMAIIC-UHFFFAOYSA-N
XLogP3.58
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate (CID 118706125) is ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate is CCOC(=O)CNc1nc(Nc2ccc(C)cc2)nc(OCc2cc3ccccc3oc2=O)n1.
What is the InChIKey of ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is UWINRTGMJMAIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-3-32-20(30)13-25-22-27-23(26-18-10-8-15(2)9-11-18)29-24(28-22)33-14-17-12-16-6-4-5-7-19(16)34-21(17)31/h4-12H,3,13-14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 461.48 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-methylanilino)-6-[(2-oxochromen-3-yl)methoxy]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 118706125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).