C136H140Cl3N27O15 — CID 159607090
N-benzyl-1-phenylmethanamine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-[3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;4,6-dichloro-5-nitropyrimidine (PubChem CID 159607090) has the molecular formula C136H140Cl3N27O15 and a molecular weight of 2499.15 g/mol. Its IUPAC name is N-benzyl-1-phenylmethanamine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-[3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;4,6-dichloro-5-nitropyrimidine.
| Compound Name | N-benzyl-1-phenylmethanamine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-[3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;4,6-dichloro-5-nitropyrimidine |
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| PubChem CID | 159607090 |
| Molecular Formula | C136H140Cl3N27O15 |
| Molecular Weight | 2499.15 g/mol |
| Exact Mass | 2496.01 |
| IUPAC Name | N-benzyl-1-phenylmethanamine;tert-butyl N-[3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-[3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;4,6-dichloro-5-nitropyrimidine |
| SMILES | CC(C)(C)OC(=O)Nc1cccc(N)c1.CC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.CC(C)(C)OC(=O)Nc1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)c1.CC(C)(C)OC(=O)Nc1cccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])c1.O=[N+]([O-])c1c(Cl)ncnc1Cl.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.c1ccc(CNCc2ccccc2)cc1 |
| InChI | InChI=1S/C31H31N5O3.C29H30N6O4.C29H32N6O2.C18H15ClN4O2.C14H15N.C11H16N2O2.C4HCl2N3O2/c1-31(2,3)39-30(38)34-24-15-10-16-25(17-24)36-27(37)18-26-28(32-21-33-29(26)36)35(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23;1-29(2,3)39-28(36)33-24-16-10-15-23(17-24)32-26-25(35(37)38)27(31-20-30-26)34(18-21-11-6-4-7-12-21)19-22-13-8-5-9-14-22;1-29(2,3)37-28(36)34-24-16-10-15-23(17-24)33-26-25(30)27(32-20-31-26)35(18-21-11-6-4-7-12-21)19-22-13-8-5-9-14-22;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;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;5-3-2(9(10)11)4(6)8-1-7-3/h4-17,21H,18-20H2,1-3H3,(H,34,38);4-17,20H,18-19H2,1-3H3,(H,33,36)(H,30,31,32);4-17,20H,18-19,30H2,1-3H3,(H,34,36)(H,31,32,33);1-10,13H,11-12H2;1-10,15H,11-12H2;4-7H,12H2,1-3H3,(H,13,14);1H |
| InChIKey | MMFGLGOOEMEFKJ-UHFFFAOYSA-N |
| XLogP | 30.82 |
| TPSA | 533.04 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2499.15 |
| LogP ≤ 5 | 30.82 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'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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