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

C24H27ClN4O5 — CID 3241470

IUPAC3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O
InChIInChI=1S/C24H27ClN4O5/c1-16-8-9-17(25)14-19(16)27-22(31)15-29-20-7-4-3-6-18(20)23(32)28(24(29)33)12-10-21(30)26-11-5-13-34-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyFMBJYNQCWAYJRD-UHFFFAOYSA-N
MW486.96 g/mol
LogP2.31
Rot. Bonds10

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

3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 3241470) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is 3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide
PubChem CID3241470
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O
InChIInChI=1S/C24H27ClN4O5/c1-16-8-9-17(25)14-19(16)27-22(31)15-29-20-7-4-3-6-18(20)23(32)28(24(29)33)12-10-21(30)26-11-5-13-34-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyFMBJYNQCWAYJRD-UHFFFAOYSA-N
XLogP2.31
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide (CID 3241470) is 3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O.
What is the InChIKey of 3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
The InChIKey is FMBJYNQCWAYJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-16-8-9-17(25)14-19(16)27-22(31)15-29-20-7-4-3-6-18(20)23(32)28(24(29)33)12-10-21(30)26-11-5-13-34-2/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-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide?
3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 486.96 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 3241470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).