ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride

C17H16ClN3O2 — CID 2790607

IUPACethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1.Cl
InChIInChI=1S/C17H15N3O2.ClH/c1-2-22-17(21)12-6-5-7-13(10-12)20-16-14-8-3-4-9-15(14)18-11-19-16;/h3-11H,2H2,1H3,(H,18,19,20);1H
InChIKeyRPKYQCBOBKELNK-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.97
Rot. Bonds4

About ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride

ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride (PubChem CID 2790607) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride
PubChem CID2790607
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Nameethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1.Cl
InChIInChI=1S/C17H15N3O2.ClH/c1-2-22-17(21)12-6-5-7-13(10-12)20-16-14-8-3-4-9-15(14)18-11-19-16;/h3-11H,2H2,1H3,(H,18,19,20);1H
InChIKeyRPKYQCBOBKELNK-UHFFFAOYSA-N
XLogP3.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride?
The IUPAC name of ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride (CID 2790607) is ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride?
The canonical SMILES for ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride is CCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1.Cl.
What is the InChIKey of ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride?
The InChIKey is RPKYQCBOBKELNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.ClH/c1-2-22-17(21)12-6-5-7-13(10-12)20-16-14-8-3-4-9-15(14)18-11-19-16;/h3-11H,2H2,1H3,(H,18,19,20);1H.
What are the key properties of ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride?
ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(quinazolin-4-ylamino)benzoate;hydrochloride is sourced from PubChem (CID 2790607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).