2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid

C17H11Cl2N3O4 — CID 44574768

IUPAC2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIInChI=1S/C17H11Cl2N3O4/c18-12-3-1-9(5-13(12)19)7-22-8-20-14-4-2-10(6-11(14)16(22)24)21-15(23)17(25)26/h1-6,8H,7H2,(H,21,23)(H,25,26)
InChIKeyZFQYHUXDDOLXRV-UHFFFAOYSA-N
MW392.20 g/mol
LogP2.77
Rot. Bonds3

About 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid

2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid (PubChem CID 44574768) has the molecular formula C17H11Cl2N3O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid
PubChem CID44574768
Molecular FormulaC17H11Cl2N3O4
Molecular Weight392.20 g/mol
Exact Mass391.01
IUPAC Name2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIInChI=1S/C17H11Cl2N3O4/c18-12-3-1-9(5-13(12)19)7-22-8-20-14-4-2-10(6-11(14)16(22)24)21-15(23)17(25)26/h1-6,8H,7H2,(H,21,23)(H,25,26)
InChIKeyZFQYHUXDDOLXRV-UHFFFAOYSA-N
XLogP2.77
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]-2-hydroxy-2-phenylacetamide
CID 67360985
N-(3-benzyl-4-oxoquinazolin-6-yl)-2-hydroxyacetamide
CID 25155077
[2-[[3-[(4-chloro-3-fluorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoethyl] acetate
CID 25158963
2-hydroxy-N-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]acetamide
CID 25158966
ethyl 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-7-yl]carbamoyloxy]acetate
CID 25157287
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
N-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-5-(imidazol-1-ylmethyl)furan-2-carboxamide
CID 140530470
[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate
CID 25158722
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-4-oxoquinazolin-7-yl]amino]-2-oxoethyl] acetate
CID 25158458
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid (CID 44574768) is 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1.
What is the InChIKey of 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid?
The InChIKey is ZFQYHUXDDOLXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O4/c18-12-3-1-9(5-13(12)19)7-22-8-20-14-4-2-10(6-11(14)16(22)24)21-15(23)17(25)26/h1-6,8H,7H2,(H,21,23)(H,25,26).
What are the key properties of 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid?
2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid has a molecular weight of 392.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 44574768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).