ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate

C17H13F2N3O2 — CID 46349613

IUPACethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(F)ccc2F)c2ccccc2n1
InChIInChI=1S/C17H13F2N3O2/c1-2-24-17(23)16-20-13-6-4-3-5-11(13)15(22-16)21-14-9-10(18)7-8-12(14)19/h3-9H,2H2,1H3,(H,20,21,22)
InChIKeyUCDFTRJEXMAULT-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.83
Rot. Bonds4

About ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate

ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate (PubChem CID 46349613) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate
PubChem CID46349613
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cc(F)ccc2F)c2ccccc2n1
InChIInChI=1S/C17H13F2N3O2/c1-2-24-17(23)16-20-13-6-4-3-5-11(13)15(22-16)21-14-9-10(18)7-8-12(14)19/h3-9H,2H2,1H3,(H,20,21,22)
InChIKeyUCDFTRJEXMAULT-UHFFFAOYSA-N
XLogP3.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate (CID 46349613) is ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2cc(F)ccc2F)c2ccccc2n1.
What is the InChIKey of ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate?
The InChIKey is UCDFTRJEXMAULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c1-2-24-17(23)16-20-13-6-4-3-5-11(13)15(22-16)21-14-9-10(18)7-8-12(14)19/h3-9H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate?
ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 46349613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).