ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate

C24H27ClN4O4 — CID 3188360

IUPACethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate
SMILESCCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4O4/c1-3-5-21-28-20-11-10-18(27-24(32)26-13-12-22(30)33-4-2)14-19(20)23(31)29(21)15-16-6-8-17(25)9-7-16/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,26,27,32)
InChIKeyJEWUNKHADIHLHW-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.13
Rot. Bonds9

About ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate

ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate (PubChem CID 3188360) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate
PubChem CID3188360
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Nameethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate
SMILESCCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN4O4/c1-3-5-21-28-20-11-10-18(27-24(32)26-13-12-22(30)33-4-2)14-19(20)23(31)29(21)15-16-6-8-17(25)9-7-16/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,26,27,32)
InChIKeyJEWUNKHADIHLHW-UHFFFAOYSA-N
XLogP4.13
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate (CID 3188360) is ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate is CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate?
The InChIKey is JEWUNKHADIHLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-3-5-21-28-20-11-10-18(27-24(32)26-13-12-22(30)33-4-2)14-19(20)23(31)29(21)15-16-6-8-17(25)9-7-16/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,26,27,32).
What are the key properties of ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate?
ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate has a molecular weight of 470.96 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]carbamoylamino]propanoate is sourced from PubChem (CID 3188360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).