5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

C70H68Br2N18O29S — CID 163795386

IUPAC5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESBrCCBr.CN.CNC(=O)c1ccc2c(c1N)OCCO2.CNC(=O)c1ccc2c(c1[N+](=O)[O-])OCCO2.Cn1c(NC(=O)c2cnc(N)nc2)nc2c3c(ccc2c1=O)OCCO3.Nc1ncc(C(=O)C#[N+][S-])cn1.O=C(O)c1ccc2c(c1[N+](=O)[O-])OCCO2.O=Cc1ccc(O)c(O)c1[N+](=O)[O-].O=Cc1ccc2c(c1[N+](=O)[O-])OCCO2
InChIInChI=1S/C16H14N6O4.C10H10N2O5.C10H12N2O3.C9H7NO6.C9H7NO5.C7H5NO5.C6H4N4OS.C2H4Br2.CH5N/c1-22-14(24)9-2-3-10-12(26-5-4-25-10)11(9)20-16(22)21-13(23)8-6-18-15(17)19-7-8;1-11-10(13)6-2-3-7-9(8(6)12(14)15)17-5-4-16-7;1-12-10(13)6-2-3-7-9(8(6)11)15-5-4-14-7;11-9(12)5-1-2-6-8(7(5)10(13)14)16-4-3-15-6;11-5-6-1-2-7-9(8(6)10(12)13)15-4-3-14-7;9-3-4-1-2-5(10)7(11)6(4)8(12)13;7-6-8-1-4(2-9-6)5(11)3-10-12;3-1-2-4;1-2/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19)(H,20,21,23);2-3H,4-5H2,1H3,(H,11,13);2-3H,4-5,11H2,1H3,(H,12,13);1-2H,3-4H2,(H,11,12);1-2,5H,3-4H2;1-3,10-11H;1-2H,(H2,7,8,9);1-2H2;2H2,1H3
InChIKeyNAHWYUSHCHKYSS-UHFFFAOYSA-N
MW1817.29 g/mol
LogP5.90
Rot. Bonds13

About 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 163795386) has the molecular formula C70H68Br2N18O29S and a molecular weight of 1817.29 g/mol. Its IUPAC name is 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID163795386
Molecular FormulaC70H68Br2N18O29S
Molecular Weight1817.29 g/mol
Exact Mass1814.25
IUPAC Name5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESBrCCBr.CN.CNC(=O)c1ccc2c(c1N)OCCO2.CNC(=O)c1ccc2c(c1[N+](=O)[O-])OCCO2.Cn1c(NC(=O)c2cnc(N)nc2)nc2c3c(ccc2c1=O)OCCO3.Nc1ncc(C(=O)C#[N+][S-])cn1.O=C(O)c1ccc2c(c1[N+](=O)[O-])OCCO2.O=Cc1ccc(O)c(O)c1[N+](=O)[O-].O=Cc1ccc2c(c1[N+](=O)[O-])OCCO2
InChIInChI=1S/C16H14N6O4.C10H10N2O5.C10H12N2O3.C9H7NO6.C9H7NO5.C7H5NO5.C6H4N4OS.C2H4Br2.CH5N/c1-22-14(24)9-2-3-10-12(26-5-4-25-10)11(9)20-16(22)21-13(23)8-6-18-15(17)19-7-8;1-11-10(13)6-2-3-7-9(8(6)12(14)15)17-5-4-16-7;1-12-10(13)6-2-3-7-9(8(6)11)15-5-4-14-7;11-9(12)5-1-2-6-8(7(5)10(13)14)16-4-3-15-6;11-5-6-1-2-7-9(8(6)10(12)13)15-4-3-14-7;9-3-4-1-2-5(10)7(11)6(4)8(12)13;7-6-8-1-4(2-9-6)5(11)3-10-12;3-1-2-4;1-2/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19)(H,20,21,23);2-3H,4-5H2,1H3,(H,11,13);2-3H,4-5,11H2,1H3,(H,12,13);1-2H,3-4H2,(H,11,12);1-2,5H,3-4H2;1-3,10-11H;1-2H,(H2,7,8,9);1-2H2;2H2,1H3
InChIKeyNAHWYUSHCHKYSS-UHFFFAOYSA-N
XLogP5.90
TPSA676.02 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.29
LogP ≤ 55.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 163795386) is 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is BrCCBr.CN.CNC(=O)c1ccc2c(c1N)OCCO2.CNC(=O)c1ccc2c(c1[N+](=O)[O-])OCCO2.Cn1c(NC(=O)c2cnc(N)nc2)nc2c3c(ccc2c1=O)OCCO3.Nc1ncc(C(=O)C#[N+][S-])cn1.O=C(O)c1ccc2c(c1[N+](=O)[O-])OCCO2.O=Cc1ccc(O)c(O)c1[N+](=O)[O-].O=Cc1ccc2c(c1[N+](=O)[O-])OCCO2.
What is the InChIKey of 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is NAHWYUSHCHKYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4.C10H10N2O5.C10H12N2O3.C9H7NO6.C9H7NO5.C7H5NO5.C6H4N4OS.C2H4Br2.CH5N/c1-22-14(24)9-2-3-10-12(26-5-4-25-10)11(9)20-16(22)21-13(23)8-6-18-15(17)19-7-8;1-11-10(13)6-2-3-7-9(8(6)12(14)15)17-5-4-16-7;1-12-10(13)6-2-3-7-9(8(6)11)15-5-4-14-7;11-9(12)5-1-2-6-8(7(5)10(13)14)16-4-3-15-6;11-5-6-1-2-7-9(8(6)10(12)13)15-4-3-14-7;9-3-4-1-2-5(10)7(11)6(4)8(12)13;7-6-8-1-4(2-9-6)5(11)3-10-12;3-1-2-4;1-2/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19)(H,20,21,23);2-3H,4-5H2,1H3,(H,11,13);2-3H,4-5,11H2,1H3,(H,12,13);1-2H,3-4H2,(H,11,12);1-2,5H,3-4H2;1-3,10-11H;1-2H,(H2,7,8,9);1-2H2;2H2,1H3.
What are the key properties of 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 1817.29 g/mol, XLogP of 5.90, 13 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2-amino-N-(3-methyl-4-oxo-8,9-dihydro-[1,4]dioxino[2,3-h]quinazolin-2-yl)pyrimidine-5-carboxamide;2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium;1,2-dibromoethane;3,4-dihydroxy-2-nitrobenzaldehyde;methanamine;N-methyl-5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxamide;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;5-nitro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 163795386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).