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

C128H138ClN25O15 — CID 158911196

IUPACtert-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
SMILESCC(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
InChIInChI=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
InChIKeyJGRBMCLDRLESMU-UHFFFAOYSA-N
MW2302.12 g/mol
LogP27.86
Rot. Bonds33

About 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

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.

Molecular Properties

Compound Nametert-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 CID158911196
Molecular FormulaC128H138ClN25O15
Molecular Weight2302.12 g/mol
Exact Mass2300.05
IUPAC Nametert-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
SMILESCC(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
InChIInChI=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
InChIKeyJGRBMCLDRLESMU-UHFFFAOYSA-N
XLogP27.86
TPSA480.89 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms169
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002302.12
LogP ≤ 527.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

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'}

Analyze 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 with MolForge

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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)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?
The IUPAC name of 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 (CID 158911196) 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.
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)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?
The canonical SMILES for 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 is 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.
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)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?
The InChIKey is JGRBMCLDRLESMU-UHFFFAOYSA-N. The full InChI is 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.
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)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?
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 has a molecular weight of 2302.12 g/mol, XLogP of 27.86, 33 rotatable bonds, 6 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)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 is sourced from PubChem (CID 158911196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).