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

C22H23N5O4 — CID 162658292

IUPACethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C22H23N5O4/c1-2-31-20(28)15-7-9-16(10-8-15)23-22(29)26-21-24-18-6-4-3-5-17(18)19(25-21)27-11-13-30-14-12-27/h3-10H,2,11-14H2,1H3,(H2,23,24,25,26,29)
InChIKeyHIPLESZYAYBOPC-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.29
Rot. Bonds5

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

ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate (PubChem CID 162658292) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate
PubChem CID162658292
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Nameethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C22H23N5O4/c1-2-31-20(28)15-7-9-16(10-8-15)23-22(29)26-21-24-18-6-4-3-5-17(18)19(25-21)27-11-13-30-14-12-27/h3-10H,2,11-14H2,1H3,(H2,23,24,25,26,29)
InChIKeyHIPLESZYAYBOPC-UHFFFAOYSA-N
XLogP3.29
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
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)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate (CID 162658292) is ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1.
What is the InChIKey of ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate?
The InChIKey is HIPLESZYAYBOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-2-31-20(28)15-7-9-16(10-8-15)23-22(29)26-21-24-18-6-4-3-5-17(18)19(25-21)27-11-13-30-14-12-27/h3-10H,2,11-14H2,1H3,(H2,23,24,25,26,29).
What are the key properties of ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate?
ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate has a molecular weight of 421.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 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)carbamoylamino]benzoate is sourced from PubChem (CID 162658292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).