ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate

C17H14FN3O2 — CID 712966

IUPACethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C17H14FN3O2/c1-2-23-17(22)16-20-14-6-4-3-5-13(14)15(21-16)19-12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeySTCRUCJTAWXLJZ-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.69
Rot. Bonds4

About ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate

ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate (PubChem CID 712966) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate
PubChem CID712966
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Nameethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C17H14FN3O2/c1-2-23-17(22)16-20-14-6-4-3-5-13(14)15(21-16)19-12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,19,20,21)
InChIKeySTCRUCJTAWXLJZ-UHFFFAOYSA-N
XLogP3.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate (CID 712966) is ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2ccc(F)cc2)c2ccccc2n1.
What is the InChIKey of ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate?
The InChIKey is STCRUCJTAWXLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-2-23-17(22)16-20-14-6-4-3-5-13(14)15(21-16)19-12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate?
ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate has a molecular weight of 311.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 712966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).