ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate

C26H25FN4O3 — CID 10253704

IUPACethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(N(C)c3ccccc3)nc(Nc3ccc(F)cc3C)nc12
InChIInChI=1S/C26H25FN4O3/c1-4-33-23(32)16-34-22-12-8-11-20-24(22)29-26(28-21-14-13-18(27)15-17(21)2)30-25(20)31(3)19-9-6-5-7-10-19/h5-15H,4,16H2,1-3H3,(H,28,29,30)
InChIKeyTXWUNNAZIKLWPG-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.53
Rot. Bonds8

About ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate

ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate (PubChem CID 10253704) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate
PubChem CID10253704
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Nameethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c(N(C)c3ccccc3)nc(Nc3ccc(F)cc3C)nc12
InChIInChI=1S/C26H25FN4O3/c1-4-33-23(32)16-34-22-12-8-11-20-24(22)29-26(28-21-14-13-18(27)15-17(21)2)30-25(20)31(3)19-9-6-5-7-10-19/h5-15H,4,16H2,1-3H3,(H,28,29,30)
InChIKeyTXWUNNAZIKLWPG-UHFFFAOYSA-N
XLogP5.53
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate (CID 10253704) is ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate is CCOC(=O)COc1cccc2c(N(C)c3ccccc3)nc(Nc3ccc(F)cc3C)nc12.
What is the InChIKey of ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate?
The InChIKey is TXWUNNAZIKLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-4-33-23(32)16-34-22-12-8-11-20-24(22)29-26(28-21-14-13-18(27)15-17(21)2)30-25(20)31(3)19-9-6-5-7-10-19/h5-15H,4,16H2,1-3H3,(H,28,29,30).
What are the key properties of ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate?
ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate has a molecular weight of 460.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-yl]oxyacetate is sourced from PubChem (CID 10253704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).