5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide

C28H36N4O4 — CID 50763049

IUPAC5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)c1
InChIInChI=1S/C28H36N4O4/c1-19(2)14-15-29-25(33)11-7-8-16-31-27(35)22-9-5-6-10-24(22)32(28(31)36)18-26(34)30-23-17-20(3)12-13-21(23)4/h5-6,9-10,12-13,17,19H,7-8,11,14-16,18H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyRBGQQDXAMIUPIK-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.75
Rot. Bonds11

About 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide

5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide (PubChem CID 50763049) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide.

Molecular Properties

Compound Name5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide
PubChem CID50763049
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)c1
InChIInChI=1S/C28H36N4O4/c1-19(2)14-15-29-25(33)11-7-8-16-31-27(35)22-9-5-6-10-24(22)32(28(31)36)18-26(34)30-23-17-20(3)12-13-21(23)4/h5-6,9-10,12-13,17,19H,7-8,11,14-16,18H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyRBGQQDXAMIUPIK-UHFFFAOYSA-N
XLogP3.75
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide
CID 50763028
5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide
CID 50762879
N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429771
5-[1-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763135
2-(3-butyl-2,4-dioxoquinazolin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 45030658
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(3-methylbutyl)acetamide
CID 51046610
2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46925353
5-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762797
2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylphenyl)acetamide
CID 6502256
5-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763120
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 46247817
5-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50763061

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide?
The IUPAC name of 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide (CID 50763049) is 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide.
What is the SMILES notation for 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide?
The canonical SMILES for 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide is Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)c1.
What is the InChIKey of 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide?
The InChIKey is RBGQQDXAMIUPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-19(2)14-15-29-25(33)11-7-8-16-31-27(35)22-9-5-6-10-24(22)32(28(31)36)18-26(34)30-23-17-20(3)12-13-21(23)4/h5-6,9-10,12-13,17,19H,7-8,11,14-16,18H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide?
5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide has a molecular weight of 492.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide is sourced from PubChem (CID 50763049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).