C128H138ClN25O15 — CID 158911196
tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[4-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-methylcarbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;N-methyl-4-nitroaniline (PubChem CID 158911196) has the molecular formula C128H138ClN25O15 and a molecular weight of 2302.12 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[4-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-methylcarbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;N-methyl-4-nitroaniline.
| Compound Name | tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[4-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-methylcarbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;N-methyl-4-nitroaniline |
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| PubChem CID | 158911196 |
| Molecular Formula | C128H138ClN25O15 |
| Molecular Weight | 2302.12 g/mol |
| Exact Mass | 2300.05 |
| IUPAC Name | tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-[4-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-N-methylcarbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;N-methyl-4-nitroaniline |
| SMILES | CC(C)(C)OC(=O)Nc1ccc(N)cc1.CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)cc1.CN(C(=O)OC(C)(C)C)c1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1.CN(C(=O)OC(C)(C)C)c1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1.CNc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1 |
| InChI | InChI=1S/C32H33N5O3.C30H32N6O4.C30H34N6O2.C18H15ClN4O2.C11H16N2O2.C7H8N2O2/c1-32(2,3)40-31(39)35(4)25-15-17-26(18-16-25)37-28(38)19-27-29(33-22-34-30(27)37)36(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24;1-30(2,3)40-29(37)34(4)25-17-15-24(16-18-25)33-27-26(36(38)39)28(32-21-31-27)35(19-22-11-7-5-8-12-22)20-23-13-9-6-10-14-23;1-30(2,3)38-29(37)35(4)25-17-15-24(16-18-25)34-27-26(31)28(33-21-32-27)36(19-22-11-7-5-8-12-22)20-23-13-9-6-10-14-23;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;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-8-6-2-4-7(5-3-6)9(10)11/h5-18,22H,19-21H2,1-4H3;5-18,21H,19-20H2,1-4H3,(H,31,32,33);5-18,21H,19-20,31H2,1-4H3,(H,32,33,34);1-10,13H,11-12H2;4-7H,12H2,1-3H3,(H,13,14);2-5,8H,1H3 |
| InChIKey | JGRBMCLDRLESMU-UHFFFAOYSA-N |
| XLogP | 27.86 |
| TPSA | 480.89 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 169 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2302.12 |
| LogP ≤ 5 | 27.86 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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