tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline

C138H174ClIN24O32 — CID 160587641

About tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline

tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline (PubChem CID 160587641) has the molecular formula C138H174ClIN24O32 and a molecular weight of 2843.40 g/mol. Its IUPAC name is tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline
• PubChem CID: 160587641
• Molecular Formula: C138H174ClIN24O32
• Molecular Weight: 2843.40 g/mol
• Exact Mass: 2841.15
• IUPAC Name: tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.CI.COc1ccc(N)cc1N(C)C(=O)OC(C)(C)C.COc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1N(C)C(=O)OC(C)(C)C.COc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.COc1ccc([N+](=O)[O-])cc1N.COc1ccc([N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.COc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H34N6O5.C31H36N6O3.C18H15ClN4O2.C13H18N2O5.C13H20N2O3.C12H16N2O5.C10H18O5.C7H8N2O3.C2H6O.CH3I/c1-31(2,3)42-30(38)35(4)25-18-24(16-17-26(25)41-5)34-28-27(37(39)40)29(33-21-32-28)36(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;1-31(2,3)40-30(38)36(4)25-18-24(16-17-26(25)39-5)35-28-27(32)29(34-21-33-28)37(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;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;1-13(2,3)20-12(16)14(4)10-8-9(15(17)18)6-7-11(10)19-5;1-13(2,3)18-12(16)15(4)10-8-9(14)6-7-11(10)17-5;1-12(2,3)19-11(15)13-9-7-8(14(16)17)5-6-10(9)18-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-7-3-2-5(9(10)11)4-6(7)8;1-2-3;1-2/h6-18,21H,19-20H2,1-5H3,(H,32,33,34);6-18,21H,19-20,32H2,1-5H3,(H,33,34,35);1-10,13H,11-12H2;6-8H,1-5H3;6-8H,14H2,1-5H3;5-7H,1-4H3,(H,13,15);1-6H3;2-4H,8H2,1H3;3H,2H2,1H3;1H3
• InChIKey: RCPGJVJKEFHRRE-UHFFFAOYSA-N
• XLogP: 31.03
• TPSA: 698.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 35
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2843.40
LogP ≤ 5	31.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline?

The IUPAC name of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline (CID 160587641) is tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline.

What is the SMILES notation for tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline?

The canonical SMILES for tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.CI.COc1ccc(N)cc1N(C)C(=O)OC(C)(C)C.COc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1N(C)C(=O)OC(C)(C)C.COc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.COc1ccc([N+](=O)[O-])cc1N.COc1ccc([N+](=O)[O-])cc1N(C)C(=O)OC(C)(C)C.COc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline?

The InChIKey is RCPGJVJKEFHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5.C31H36N6O3.C18H15ClN4O2.C13H18N2O5.C13H20N2O3.C12H16N2O5.C10H18O5.C7H8N2O3.C2H6O.CH3I/c1-31(2,3)42-30(38)35(4)25-18-24(16-17-26(25)41-5)34-28-27(37(39)40)29(33-21-32-28)36(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;1-31(2,3)40-30(38)36(4)25-18-24(16-17-26(25)39-5)35-28-27(32)29(34-21-33-28)37(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;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;1-13(2,3)20-12(16)14(4)10-8-9(15(17)18)6-7-11(10)19-5;1-13(2,3)18-12(16)15(4)10-8-9(14)6-7-11(10)17-5;1-12(2,3)19-11(15)13-9-7-8(14(16)17)5-6-10(9)18-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-7-3-2-5(9(10)11)4-6(7)8;1-2-3;1-2/h6-18,21H,19-20H2,1-5H3,(H,32,33,34);6-18,21H,19-20,32H2,1-5H3,(H,33,34,35);1-10,13H,11-12H2;6-8H,1-5H3;6-8H,14H2,1-5H3;5-7H,1-4H3,(H,13,15);1-6H3;2-4H,8H2,1H3;3H,2H2,1H3;1H3.

What are the key properties of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline?

tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline has a molecular weight of 2843.40 g/mol, XLogP of 31.03, 35 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(5-amino-2-methoxyphenyl)-N-methylcarbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-methoxyphenyl]-N-methylcarbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-(2-methoxy-5-nitrophenyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;ethanol;iodomethane;2-methoxy-5-nitroaniline is sourced from PubChem (CID 160587641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).