ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate

C22H22ClN3O4 — CID 3197719

IUPACethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1
InChIInChI=1S/C22H22ClN3O4/c1-3-30-21(28)10-9-20(27)25-17-7-8-19-18(12-17)22(29)26(14(2)24-19)13-15-5-4-6-16(23)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,27)
InChIKeySKEIJSVSTWPABQ-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.69
Rot. Bonds7

About ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate

ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate (PubChem CID 3197719) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate
PubChem CID3197719
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Nameethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1
InChIInChI=1S/C22H22ClN3O4/c1-3-30-21(28)10-9-20(27)25-17-7-8-19-18(12-17)22(29)26(14(2)24-19)13-15-5-4-6-16(23)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,27)
InChIKeySKEIJSVSTWPABQ-UHFFFAOYSA-N
XLogP3.69
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea
CID 1174061
ethyl 3-[[3-[(2-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]carbamoylamino]propanoate
CID 648850
ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate
CID 3201838
N-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]benzamide
CID 1456531
N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide
CID 3188187
N-[2-methyl-4-oxo-3-[(4-phenylphenyl)methyl]quinazolin-6-yl]furan-2-carboxamide
CID 1174102
N-(2-aminophenyl)-4-[(6-chloro-2-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
CID 10159021
N-[3-[[4-(4-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide
CID 1434216
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389
N-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]cyclopropanecarboxamide
CID 1456528
N-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-4-methoxybenzamide
CID 43813136
N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide
CID 1434244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate (CID 3197719) is ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1.
What is the InChIKey of ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate?
The InChIKey is SKEIJSVSTWPABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-3-30-21(28)10-9-20(27)25-17-7-8-19-18(12-17)22(29)26(14(2)24-19)13-15-5-4-6-16(23)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate?
ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate has a molecular weight of 427.89 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 3197719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).