3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide

C24H27ClN4O6 — CID 15989454

IUPAC3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O
InChIInChI=1S/C24H27ClN4O6/c1-34-13-5-11-26-21(30)10-12-28-23(32)17-6-3-4-7-19(17)29(24(28)33)15-22(31)27-18-14-16(25)8-9-20(18)35-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyMIIAUCQXLRFFPZ-UHFFFAOYSA-N
MW502.96 g/mol
LogP2.01
Rot. Bonds11

About 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide

3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 15989454) has the molecular formula C24H27ClN4O6 and a molecular weight of 502.96 g/mol. Its IUPAC name is 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide
PubChem CID15989454
Molecular FormulaC24H27ClN4O6
Molecular Weight502.96 g/mol
Exact Mass502.16
IUPAC Name3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O
InChIInChI=1S/C24H27ClN4O6/c1-34-13-5-11-26-21(30)10-12-28-23(32)17-6-3-4-7-19(17)29(24(28)33)15-22(31)27-18-14-16(25)8-9-20(18)35-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyMIIAUCQXLRFFPZ-UHFFFAOYSA-N
XLogP2.01
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide (CID 15989454) is 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O.
What is the InChIKey of 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
The InChIKey is MIIAUCQXLRFFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O6/c1-34-13-5-11-26-21(30)10-12-28-23(32)17-6-3-4-7-19(17)29(24(28)33)15-22(31)27-18-14-16(25)8-9-20(18)35-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 502.96 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 15989454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).