2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid

C20H17BrCl2N2O4 — CID 67759283

IUPAC2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCCc1c(CBr)ccc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17BrCl2N2O4/c1-2-13-12(8-21)4-6-16-18(13)19(28)25(10-17(26)27)20(29)24(16)9-11-3-5-14(22)15(23)7-11/h3-7H,2,8-10H2,1H3,(H,26,27)
InChIKeyZMHFYNQOHGUAHP-UHFFFAOYSA-N
MW500.18 g/mol
LogP4.06
Rot. Bonds6

About 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid

2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid (PubChem CID 67759283) has the molecular formula C20H17BrCl2N2O4 and a molecular weight of 500.18 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid
PubChem CID67759283
Molecular FormulaC20H17BrCl2N2O4
Molecular Weight500.18 g/mol
Exact Mass497.97
IUPAC Name2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCCc1c(CBr)ccc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17BrCl2N2O4/c1-2-13-12(8-21)4-6-16-18(13)19(28)25(10-17(26)27)20(29)24(16)9-11-3-5-14(22)15(23)7-11/h3-7H,2,8-10H2,1H3,(H,26,27)
InChIKeyZMHFYNQOHGUAHP-UHFFFAOYSA-N
XLogP4.06
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid (CID 67759283) is 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid is CCc1c(CBr)ccc2c1c(=O)n(CC(=O)O)c(=O)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid?
The InChIKey is ZMHFYNQOHGUAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N2O4/c1-2-13-12(8-21)4-6-16-18(13)19(28)25(10-17(26)27)20(29)24(16)9-11-3-5-14(22)15(23)7-11/h3-7H,2,8-10H2,1H3,(H,26,27).
What are the key properties of 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid?
2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid has a molecular weight of 500.18 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-1-[(3,4-dichlorophenyl)methyl]-5-ethyl-2,4-dioxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 67759283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).