2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H21N4O6+ — CID 78313593

IUPAC2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(N2C(=O)C3C=CC=CC3=[N+](CC(=O)Nc3cc(C)on3)C2=O)cc1OC
InChIInChI=1S/C22H20N4O6/c1-13-10-19(24-32-13)23-20(27)12-25-16-7-5-4-6-15(16)21(28)26(22(25)29)14-8-9-17(30-2)18(11-14)31-3/h4-11,15H,12H2,1-3H3/p+1
InChIKeyPGSOGPZZYCGVNU-UHFFFAOYSA-O
MW437.43 g/mol
LogP2.30
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 78313593) has the molecular formula C22H21N4O6+ and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID78313593
Molecular FormulaC22H21N4O6+
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(N2C(=O)C3C=CC=CC3=[N+](CC(=O)Nc3cc(C)on3)C2=O)cc1OC
InChIInChI=1S/C22H20N4O6/c1-13-10-19(24-32-13)23-20(27)12-25-16-7-5-4-6-15(16)21(28)26(22(25)29)14-8-9-17(30-2)18(11-14)31-3/h4-11,15H,12H2,1-3H3/p+1
InChIKeyPGSOGPZZYCGVNU-UHFFFAOYSA-O
XLogP2.30
TPSA113.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 109003159
2-(3-chloro-4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110767105
2-(2,4-dimethoxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 19058874
(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 112507075
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7659969
N-(2-methoxy-5-methylphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108955831
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazol-3-amine
CID 75355483
N'-(5-methyl-1,2-oxazol-3-yl)-N-(3,4,5-trimethoxyphenyl)propanediamide
CID 108956802
2-(2,4-dimethoxy-3-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110769878
N-(2,4-dimethoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 863139
2-(5-bromo-2-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110767842
2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 167998578

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 78313593) is 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccc(N2C(=O)C3C=CC=CC3=[N+](CC(=O)Nc3cc(C)on3)C2=O)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is PGSOGPZZYCGVNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N4O6/c1-13-10-19(24-32-13)23-20(27)12-25-16-7-5-4-6-15(16)21(28)26(22(25)29)14-8-9-17(30-2)18(11-14)31-3/h4-11,15H,12H2,1-3H3/p+1.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 437.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 78313593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).