2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide

C26H22N8O5 — CID 22102842

IUPAC2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cc(Oc2nc(Oc3cc(C#N)ccc3N)nc3c2NC(=O)CO3)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C26H22N8O5/c1-34(2)21(36)10-15-7-16(23-29-5-6-30-23)11-17(8-15)38-25-22-24(37-13-20(35)31-22)32-26(33-25)39-19-9-14(12-27)3-4-18(19)28/h3-9,11H,10,13,28H2,1-2H3,(H,29,30)(H,31,35)
InChIKeyIXXSSFQZBGRDIB-UHFFFAOYSA-N
MW526.51 g/mol
LogP2.87
Rot. Bonds7

About 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide

2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide (PubChem CID 22102842) has the molecular formula C26H22N8O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide
PubChem CID22102842
Molecular FormulaC26H22N8O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Name2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cc(Oc2nc(Oc3cc(C#N)ccc3N)nc3c2NC(=O)CO3)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C26H22N8O5/c1-34(2)21(36)10-15-7-16(23-29-5-6-30-23)11-17(8-15)38-25-22-24(37-13-20(35)31-22)32-26(33-25)39-19-9-14(12-27)3-4-18(19)28/h3-9,11H,10,13,28H2,1-2H3,(H,29,30)(H,31,35)
InChIKeyIXXSSFQZBGRDIB-UHFFFAOYSA-N
XLogP2.87
TPSA181.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid
CID 22102629
3-[[4-(5-cyano-2-methylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
CID 22102771
ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate
CID 22102766
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
ethyl 2-[2-(2-tert-butyl-5-cyanophenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 22103086
2-(4-amino-3-methoxyphenyl)-N,N-dimethylacetamide
CID 130276414
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
2-ethyl-4-(1H-imidazol-2-yl)aniline
CID 55268227
(3-cyanophenyl)methyl 6-[(3-acetamidophenoxy)methyl]-2-oxo-4-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143759993
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788
2-[4-amino-3-(fluoromethoxy)phenyl]-N,N-dimethylacetamide
CID 130277045
4-amino-3-[(5-methyl-1H-pyrazol-3-yl)oxy]benzonitrile
CID 104712741

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide (CID 22102842) is 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1cc(Oc2nc(Oc3cc(C#N)ccc3N)nc3c2NC(=O)CO3)cc(-c2ncc[nH]2)c1.
What is the InChIKey of 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide?
The InChIKey is IXXSSFQZBGRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O5/c1-34(2)21(36)10-15-7-16(23-29-5-6-30-23)11-17(8-15)38-25-22-24(37-13-20(35)31-22)32-26(33-25)39-19-9-14(12-27)3-4-18(19)28/h3-9,11H,10,13,28H2,1-2H3,(H,29,30)(H,31,35).
What are the key properties of 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide?
2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide has a molecular weight of 526.51 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2-amino-5-cyanophenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(1H-imidazol-2-yl)phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 22102842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).