2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide

C26H22N4O6 — CID 50763301

IUPAC2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C26H22N4O6/c1-27-23(31)12-16-6-9-18(10-7-16)30-25(33)19-4-2-3-5-20(19)29(26(30)34)14-24(32)28-17-8-11-21-22(13-17)36-15-35-21/h2-11,13H,12,14-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyKEAURUFCRMTRLF-UHFFFAOYSA-N
MW486.48 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide

2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide (PubChem CID 50763301) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
PubChem CID50763301
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C26H22N4O6/c1-27-23(31)12-16-6-9-18(10-7-16)30-25(33)19-4-2-3-5-20(19)29(26(30)34)14-24(32)28-17-8-11-21-22(13-17)36-15-35-21/h2-11,13H,12,14-15H2,1H3,(H,27,31)(H,28,32)
InChIKeyKEAURUFCRMTRLF-UHFFFAOYSA-N
XLogP1.81
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide with MolForge

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Related Compounds

2-[4-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 27422032
methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 50763335
2-[4-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 30844892
2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763194
2-[4-[2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763230
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115
N-cyclopropyl-2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762553
2-[4-[2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]phenyl]-N-(3-methylphenyl)acetamide
CID 50762715
2-[4-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763349

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide (CID 50763301) is 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1.
What is the InChIKey of 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide?
The InChIKey is KEAURUFCRMTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-27-23(31)12-16-6-9-18(10-7-16)30-25(33)19-4-2-3-5-20(19)29(26(30)34)14-24(32)28-17-8-11-21-22(13-17)36-15-35-21/h2-11,13H,12,14-15H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide?
2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide has a molecular weight of 486.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 50763301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).