ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate

C21H22N4O3 — CID 162677031

IUPACethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-20(26)15-7-9-16(10-8-15)22-21-23-18-6-4-3-5-17(18)19(24-21)25-11-13-27-14-12-25/h3-10H,2,11-14H2,1H3,(H,22,23,24)
InChIKeyFTVOVEMRVXESBK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.39
Rot. Bonds5

About ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate

ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate (PubChem CID 162677031) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate
PubChem CID162677031
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-20(26)15-7-9-16(10-8-15)22-21-23-18-6-4-3-5-17(18)19(24-21)25-11-13-27-14-12-25/h3-10H,2,11-14H2,1H3,(H,22,23,24)
InChIKeyFTVOVEMRVXESBK-UHFFFAOYSA-N
XLogP3.39
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate (CID 162677031) is ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1.
What is the InChIKey of ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate?
The InChIKey is FTVOVEMRVXESBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-20(26)15-7-9-16(10-8-15)22-21-23-18-6-4-3-5-17(18)19(24-21)25-11-13-27-14-12-25/h3-10H,2,11-14H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate?
ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate is sourced from PubChem (CID 162677031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).