tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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

C129H140ClN25O15 — CID 158957837

About tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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

tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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 158957837) has the molecular formula C129H140ClN25O15 and a molecular weight of 2316.15 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)-N-methylcarbamate;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.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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: 158957837
• Molecular Formula: C129H140ClN25O15
• Molecular Weight: 2316.15 g/mol
• Exact Mass: 2314.06
• IUPAC Name: tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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: CN(C(=O)OC(C)(C)C)c1ccc(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.C12H18N2O2.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;1-12(2,3)16-11(15)14(4)10-7-5-9(13)6-8-10;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;5-8H,13H2,1-4H3;2-5,8H,1H3
• InChIKey: JMFUDBNHUOOWGW-UHFFFAOYSA-N
• XLogP: 27.88
• TPSA: 472.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.15
LogP ≤ 5	27.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• 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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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?

The IUPAC name of tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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 (CID 158957837) is tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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.

What is the SMILES notation for tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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?

The canonical SMILES for tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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 is CN(C(=O)OC(C)(C)C)c1ccc(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.

What is the InChIKey of tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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?

The InChIKey is JMFUDBNHUOOWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3.C30H32N6O4.C30H34N6O2.C18H15ClN4O2.C12H18N2O2.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;1-12(2,3)16-11(15)14(4)10-7-5-9(13)6-8-10;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;5-8H,13H2,1-4H3;2-5,8H,1H3.

What are the key properties of tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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?

tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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 has a molecular weight of 2316.15 g/mol, XLogP of 27.88, 33 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]phenyl]-N-methylcarbamate;tert-butyl N-(4-aminophenyl)-N-methylcarbamate;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 is sourced from PubChem (CID 158957837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).