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

C22H23ClN4O4 — CID 653112

IUPACethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1
InChIInChI=1S/C22H23ClN4O4/c1-3-31-20(28)9-10-24-22(30)26-17-7-8-19-18(12-17)21(29)27(14(2)25-19)13-15-5-4-6-16(23)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,24,26,30)
InChIKeyCPGATVWQOJIYAZ-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.48
Rot. Bonds7

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

ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate (PubChem CID 653112) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate
PubChem CID653112
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Nameethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1
InChIInChI=1S/C22H23ClN4O4/c1-3-31-20(28)9-10-24-22(30)26-17-7-8-19-18(12-17)21(29)27(14(2)25-19)13-15-5-4-6-16(23)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,24,26,30)
InChIKeyCPGATVWQOJIYAZ-UHFFFAOYSA-N
XLogP3.48
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate (CID 653112) is ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1.
What is the InChIKey of ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate?
The InChIKey is CPGATVWQOJIYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-3-31-20(28)9-10-24-22(30)26-17-7-8-19-18(12-17)21(29)27(14(2)25-19)13-15-5-4-6-16(23)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,24,26,30).
What are the key properties of ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate?
ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate has a molecular weight of 442.90 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate is sourced from PubChem (CID 653112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).