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

C17H16ClN3O2 — CID 2789332

IUPACethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2ncnc3ccccc23)cc1.Cl
InChIInChI=1S/C17H15N3O2.ClH/c1-2-22-17(21)12-7-9-13(10-8-12)20-16-14-5-3-4-6-15(14)18-11-19-16;/h3-11H,2H2,1H3,(H,18,19,20);1H
InChIKeyGOTYPWOQXHNHMD-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.97
Rot. Bonds4

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

ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride (PubChem CID 2789332) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride
PubChem CID2789332
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Nameethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2ncnc3ccccc23)cc1.Cl
InChIInChI=1S/C17H15N3O2.ClH/c1-2-22-17(21)12-7-9-13(10-8-12)20-16-14-5-3-4-6-15(14)18-11-19-16;/h3-11H,2H2,1H3,(H,18,19,20);1H
InChIKeyGOTYPWOQXHNHMD-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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Related Compounds

Ethyl 5-amino-6,7,8,9-tetrahydro-2-methyl-4-phenylbenzo(1,8)naphthyridine-3-carboxylate
CID 6918662
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
Stk008107
CID 694929
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Ethyl 5-Amino-2-methyl-6,7,8,9-tetrahydrobenzo(b)(1,8)naphthyridine-3-carboxylate
CID 46861819
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197
Methyl 4-((2,6-dimethylquinolin-4-yl)amino)benzoate hydrochloride
CID 2789795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride?
The IUPAC name of ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride (CID 2789332) is ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride?
The canonical SMILES for ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride is CCOC(=O)c1ccc(Nc2ncnc3ccccc23)cc1.Cl.
What is the InChIKey of ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride?
The InChIKey is GOTYPWOQXHNHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.ClH/c1-2-22-17(21)12-7-9-13(10-8-12)20-16-14-5-3-4-6-15(14)18-11-19-16;/h3-11H,2H2,1H3,(H,18,19,20);1H.
What are the key properties of ethyl 4-(quinazolin-4-ylamino)benzoate;hydrochloride?
ethyl 4-(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 4-(quinazolin-4-ylamino)benzoate;hydrochloride is sourced from PubChem (CID 2789332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).