ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride

C22H19ClN4O2 — CID 2790335

IUPACethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.Cl
InChIInChI=1S/C22H18N4O2.ClH/c1-2-28-22(27)15-7-5-9-17(13-15)24-21-18-10-3-4-11-19(18)25-20(26-21)16-8-6-12-23-14-16;/h3-14H,2H2,1H3,(H,24,25,26);1H
InChIKeyDJXFAHYVAIIBJT-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.03
Rot. Bonds5

About ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride

ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride (PubChem CID 2790335) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride
PubChem CID2790335
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Nameethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.Cl
InChIInChI=1S/C22H18N4O2.ClH/c1-2-28-22(27)15-7-5-9-17(13-15)24-21-18-10-3-4-11-19(18)25-20(26-21)16-8-6-12-23-14-16;/h3-14H,2H2,1H3,(H,24,25,26);1H
InChIKeyDJXFAHYVAIIBJT-UHFFFAOYSA-N
XLogP5.03
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride (CID 2790335) is ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride is CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.Cl.
What is the InChIKey of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride?
The InChIKey is DJXFAHYVAIIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2.ClH/c1-2-28-22(27)15-7-5-9-17(13-15)24-21-18-10-3-4-11-19(18)25-20(26-21)16-8-6-12-23-14-16;/h3-14H,2H2,1H3,(H,24,25,26);1H.
What are the key properties of ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride?
ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride has a molecular weight of 406.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate;hydrochloride is sourced from PubChem (CID 2790335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).