2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane

C128H173BrClIN20O35 — CID 158334213

IUPAC2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane
SMILESCC(C)(C)OC(=O)Nc1cc([N+](=O)[O-])ccc1O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCBr.CCCOc1ccc(N)cc1N(C)C(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.CCO.CI.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.Nc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H38N6O6.C18H15ClN4O2.C15H22N2O5.C15H24N2O3.C14H20N2O5.C11H14N2O5.C10H18O5.C6H6N2O3.C3H7Br.C2H6O.CH3I/c1-33(2,3)45-32(40)37(4)27-20-26(16-17-28(27)44-19-18-43-5)36-30-29(39(41)42)31(35-23-34-30)38(21-24-12-8-6-9-13-24)22-25-14-10-7-11-15-25;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-6-9-21-13-8-7-11(17(19)20)10-12(13)16(5)14(18)22-15(2,3)4;1-6-9-19-13-8-7-11(16)10-12(13)17(5)14(18)20-15(2,3)4;1-5-8-20-12-7-6-10(16(18)19)9-11(12)15-13(17)21-14(2,3)4;1-11(2,3)18-10(15)12-8-6-7(13(16)17)4-5-9(8)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-3-4(8(10)11)1-2-6(5)9;1-2-3-4;1-2-3;1-2/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,34,35,36);1-10,13H,11-12H2;7-8,10H,6,9H2,1-5H3;7-8,10H,6,9,16H2,1-5H3;6-7,9H,5,8H2,1-4H3,(H,15,17);4-6,14H,1-3H3,(H,12,15);1-6H3;1-3,9H,7H2;2-3H2,1H3;3H,2H2,1H3;1H3
InChIKeyGQJNTCQVNJKKTJ-UHFFFAOYSA-N
MW2794.16 g/mol
LogP31.14
Rot. Bonds37

About 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane

2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane (PubChem CID 158334213) has the molecular formula C128H173BrClIN20O35 and a molecular weight of 2794.16 g/mol. Its IUPAC name is 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane.

Molecular Properties

Compound Name2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane
PubChem CID158334213
Molecular FormulaC128H173BrClIN20O35
Molecular Weight2794.16 g/mol
Exact Mass2791.03
IUPAC Name2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane
SMILESCC(C)(C)OC(=O)Nc1cc([N+](=O)[O-])ccc1O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCBr.CCCOc1ccc(N)cc1N(C)C(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.CCO.CI.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.Nc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H38N6O6.C18H15ClN4O2.C15H22N2O5.C15H24N2O3.C14H20N2O5.C11H14N2O5.C10H18O5.C6H6N2O3.C3H7Br.C2H6O.CH3I/c1-33(2,3)45-32(40)37(4)27-20-26(16-17-28(27)44-19-18-43-5)36-30-29(39(41)42)31(35-23-34-30)38(21-24-12-8-6-9-13-24)22-25-14-10-7-11-15-25;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-6-9-21-13-8-7-11(17(19)20)10-12(13)16(5)14(18)22-15(2,3)4;1-6-9-19-13-8-7-11(16)10-12(13)17(5)14(18)20-15(2,3)4;1-5-8-20-12-7-6-10(16(18)19)9-11(12)15-13(17)21-14(2,3)4;1-11(2,3)18-10(15)12-8-6-7(13(16)17)4-5-9(8)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-3-4(8(10)11)1-2-6(5)9;1-2-3-4;1-2-3;1-2/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,34,35,36);1-10,13H,11-12H2;7-8,10H,6,9H2,1-5H3;7-8,10H,6,9,16H2,1-5H3;6-7,9H,5,8H2,1-4H3,(H,15,17);4-6,14H,1-3H3,(H,12,15);1-6H3;1-3,9H,7H2;2-3H2,1H3;3H,2H2,1H3;1H3
InChIKeyGQJNTCQVNJKKTJ-UHFFFAOYSA-N
XLogP31.14
TPSA714.90 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds37
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002794.16
LogP ≤ 531.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane?
The IUPAC name of 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane (CID 158334213) is 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane.
What is the SMILES notation for 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane?
The canonical SMILES for 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane is CC(C)(C)OC(=O)Nc1cc([N+](=O)[O-])ccc1O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCBr.CCCOc1ccc(N)cc1N(C)C(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.CCO.CI.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.Nc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane?
The InChIKey is GQJNTCQVNJKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6.C18H15ClN4O2.C15H22N2O5.C15H24N2O3.C14H20N2O5.C11H14N2O5.C10H18O5.C6H6N2O3.C3H7Br.C2H6O.CH3I/c1-33(2,3)45-32(40)37(4)27-20-26(16-17-28(27)44-19-18-43-5)36-30-29(39(41)42)31(35-23-34-30)38(21-24-12-8-6-9-13-24)22-25-14-10-7-11-15-25;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-6-9-21-13-8-7-11(17(19)20)10-12(13)16(5)14(18)22-15(2,3)4;1-6-9-19-13-8-7-11(16)10-12(13)17(5)14(18)20-15(2,3)4;1-5-8-20-12-7-6-10(16(18)19)9-11(12)15-13(17)21-14(2,3)4;1-11(2,3)18-10(15)12-8-6-7(13(16)17)4-5-9(8)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-3-4(8(10)11)1-2-6(5)9;1-2-3-4;1-2-3;1-2/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,34,35,36);1-10,13H,11-12H2;7-8,10H,6,9H2,1-5H3;7-8,10H,6,9,16H2,1-5H3;6-7,9H,5,8H2,1-4H3,(H,15,17);4-6,14H,1-3H3,(H,12,15);1-6H3;1-3,9H,7H2;2-3H2,1H3;3H,2H2,1H3;1H3.
What are the key properties of 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane?
2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane has a molecular weight of 2794.16 g/mol, XLogP of 31.14, 37 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-nitrophenol;1-bromopropane;tert-butyl N-(5-amino-2-propoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]-N-methylcarbamate;tert-butyl N-(2-hydroxy-5-nitrophenyl)carbamate;tert-butyl N-methyl-N-(5-nitro-2-propoxyphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane is sourced from PubChem (CID 158334213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).