ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate

C13H14ClN3O2 — CID 51126402

IUPACethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1ncnc2cc(Cl)ccc12
InChIInChI=1S/C13H14ClN3O2/c1-2-19-12(18)5-6-15-13-10-4-3-9(14)7-11(10)16-8-17-13/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyPWJOSEWGDAMUKX-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.65
Rot. Bonds5

About ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate

ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate (PubChem CID 51126402) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate
PubChem CID51126402
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1ncnc2cc(Cl)ccc12
InChIInChI=1S/C13H14ClN3O2/c1-2-19-12(18)5-6-15-13-10-4-3-9(14)7-11(10)16-8-17-13/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyPWJOSEWGDAMUKX-UHFFFAOYSA-N
XLogP2.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate (CID 51126402) is ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate is CCOC(=O)CCNc1ncnc2cc(Cl)ccc12.
What is the InChIKey of ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate?
The InChIKey is PWJOSEWGDAMUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-19-12(18)5-6-15-13-10-4-3-9(14)7-11(10)16-8-17-13/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate?
ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate has a molecular weight of 279.73 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate is sourced from PubChem (CID 51126402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).