benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine

C93H108Cl2N24O25 — CID 159210449

IUPACbenzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine
SMILESC.C.C.C.CC(C)(C)OC(=O)Nc1ccc(N)cn1.CC(C)(C)OC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cn1.CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cn1.CC(C)(C)OC(=O)Nc1cnc(N)nc1.CC(C)(C)OC(=O)Nc1cnc(N2C(=O)c3ccccc3C2=O)nc1.Nc1ccc([N+](=O)[O-])cn1.Nc1ncc([N+](=O)[O-])cn1.O=C(Cl)c1ccccc1C(=O)Cl.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C18H17N3O4.C17H16N4O4.C10H13N3O4.C10H15N3O2.C9H14N4O2.C8H4Cl2O2.C8H4O3.C5H5N3O2.C4H4N4O2.4CH4/c1-18(2,3)25-17(24)20-14-9-8-11(10-19-14)21-15(22)12-6-4-5-7-13(12)16(21)23;1-17(2,3)25-16(24)20-10-8-18-15(19-9-10)21-13(22)11-6-4-5-7-12(11)14(21)23;1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;1-9(2,3)15-8(14)13-6-4-11-7(10)12-5-6;9-7(11)5-3-1-2-4-6(5)8(10)12;9-7-5-3-1-2-4-6(5)8(10)11-7;6-5-2-1-4(3-7-5)8(9)10;5-4-6-1-3(2-7-4)8(9)10;;;;/h4-10H,1-3H3,(H,19,20,24);4-9H,1-3H3,(H,20,24);4-6H,1-3H3,(H,11,12,14);4-6H,11H2,1-3H3,(H,12,13,14);4-5H,1-3H3,(H,13,14)(H2,10,11,12);1-4H;1-4H;1-3H,(H2,6,7);1-2H,(H2,5,6,7);4*1H4
InChIKeyKQKSDQSJNHTVPK-UHFFFAOYSA-N
MW2032.94 g/mol
LogP18.13
Rot. Bonds12

About benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine

benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine (PubChem CID 159210449) has the molecular formula C93H108Cl2N24O25 and a molecular weight of 2032.94 g/mol. Its IUPAC name is benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine.

Molecular Properties

Compound Namebenzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine
PubChem CID159210449
Molecular FormulaC93H108Cl2N24O25
Molecular Weight2032.94 g/mol
Exact Mass2030.73
IUPAC Namebenzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine
SMILESC.C.C.C.CC(C)(C)OC(=O)Nc1ccc(N)cn1.CC(C)(C)OC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cn1.CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cn1.CC(C)(C)OC(=O)Nc1cnc(N)nc1.CC(C)(C)OC(=O)Nc1cnc(N2C(=O)c3ccccc3C2=O)nc1.Nc1ccc([N+](=O)[O-])cn1.Nc1ncc([N+](=O)[O-])cn1.O=C(Cl)c1ccccc1C(=O)Cl.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C18H17N3O4.C17H16N4O4.C10H13N3O4.C10H15N3O2.C9H14N4O2.C8H4Cl2O2.C8H4O3.C5H5N3O2.C4H4N4O2.4CH4/c1-18(2,3)25-17(24)20-14-9-8-11(10-19-14)21-15(22)12-6-4-5-7-13(12)16(21)23;1-17(2,3)25-16(24)20-10-8-18-15(19-9-10)21-13(22)11-6-4-5-7-12(11)14(21)23;1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;1-9(2,3)15-8(14)13-6-4-11-7(10)12-5-6;9-7(11)5-3-1-2-4-6(5)8(10)12;9-7-5-3-1-2-4-6(5)8(10)11-7;6-5-2-1-4(3-7-5)8(9)10;5-4-6-1-3(2-7-4)8(9)10;;;;/h4-10H,1-3H3,(H,19,20,24);4-9H,1-3H3,(H,20,24);4-6H,1-3H3,(H,11,12,14);4-6H,11H2,1-3H3,(H,12,13,14);4-5H,1-3H3,(H,13,14)(H2,10,11,12);1-4H;1-4H;1-3H,(H2,6,7);1-2H,(H2,5,6,7);4*1H4
InChIKeyKQKSDQSJNHTVPK-UHFFFAOYSA-N
XLogP18.13
TPSA706.32 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds12
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.94
LogP ≤ 518.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine with MolForge

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Related Compounds

acetic acid;4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 161473882
benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;4-nitroaniline;5-nitropyridin-2-amine
CID 158392476
benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine
CID 159513045
3-(4-aminocyclohexyl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;N-aminohydroxylamine;3-[4-[(5-aminopyrimidin-4-yl)amino]cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;2-benzofuran-1,3-dione;4-chloropyrimidin-5-amine;2-(4-chloropyrimidin-5-yl)isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[4-(5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl)cyclohexyl]amino]pyrimidin-5-yl]isoindole-1,3-dione;(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 160060768
acetic acid;4-[(4-aminophenyl)methyl]aniline;(5-aminopyrimidin-2-yl) 2-[4-[[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate;1,3-dioxo-2-benzofuran-5-carbonyl chloride;5-nitro-1H-pyrimidin-2-one;(5-nitropyrimidin-2-yl) 1,3-dioxo-2-benzofuran-5-carboxylate;(5-nitropyrimidin-2-yl) 2-[4-[[4-[5-(5-nitropyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 160497253
N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate
CID 160848016
N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methanol;methyl 3-aminobenzoate;methyl 3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]benzoate;methyl 3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]benzoate;methyl 3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]benzoate;methyl 3-nitrobenzoate
CID 161128480
acetic acid;4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-methyloxirane;N-(5-methylpyrimidin-2-yl)-2-[4-[[4-[5-[2-(5-methylpyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide;5-nitropyrimidin-2-amine;N-(5-nitropyrimidin-2-yl)-1,3-dioxo-2-benzofuran-5-carboxamide;N-(5-nitropyrimidin-2-yl)-2-[4-[[4-[5-[2-(5-nitropyrimidin-2-yl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 164075703

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine?
The IUPAC name of benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine (CID 159210449) is benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine.
What is the SMILES notation for benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine?
The canonical SMILES for benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine is C.C.C.C.CC(C)(C)OC(=O)Nc1ccc(N)cn1.CC(C)(C)OC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cn1.CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cn1.CC(C)(C)OC(=O)Nc1cnc(N)nc1.CC(C)(C)OC(=O)Nc1cnc(N2C(=O)c3ccccc3C2=O)nc1.Nc1ccc([N+](=O)[O-])cn1.Nc1ncc([N+](=O)[O-])cn1.O=C(Cl)c1ccccc1C(=O)Cl.O=C1OC(=O)c2ccccc21.
What is the InChIKey of benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine?
The InChIKey is KQKSDQSJNHTVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4.C17H16N4O4.C10H13N3O4.C10H15N3O2.C9H14N4O2.C8H4Cl2O2.C8H4O3.C5H5N3O2.C4H4N4O2.4CH4/c1-18(2,3)25-17(24)20-14-9-8-11(10-19-14)21-15(22)12-6-4-5-7-13(12)16(21)23;1-17(2,3)25-16(24)20-10-8-18-15(19-9-10)21-13(22)11-6-4-5-7-12(11)14(21)23;1-10(2,3)17-9(14)12-8-5-4-7(6-11-8)13(15)16;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;1-9(2,3)15-8(14)13-6-4-11-7(10)12-5-6;9-7(11)5-3-1-2-4-6(5)8(10)12;9-7-5-3-1-2-4-6(5)8(10)11-7;6-5-2-1-4(3-7-5)8(9)10;5-4-6-1-3(2-7-4)8(9)10;;;;/h4-10H,1-3H3,(H,19,20,24);4-9H,1-3H3,(H,20,24);4-6H,1-3H3,(H,11,12,14);4-6H,11H2,1-3H3,(H,12,13,14);4-5H,1-3H3,(H,13,14)(H2,10,11,12);1-4H;1-4H;1-3H,(H2,6,7);1-2H,(H2,5,6,7);4*1H4.
What are the key properties of benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine?
benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine has a molecular weight of 2032.94 g/mol, XLogP of 18.13, 12 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-dicarbonyl chloride;2-benzofuran-1,3-dione;tert-butyl N-(5-amino-2-pyridinyl)carbamate;tert-butyl N-(2-aminopyrimidin-5-yl)carbamate;tert-butyl N-[5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]carbamate;tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)pyrimidin-5-yl]carbamate;tert-butyl N-(5-nitro-2-pyridinyl)carbamate;methane;5-nitropyridin-2-amine;5-nitropyrimidin-2-amine is sourced from PubChem (CID 159210449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).