tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride

C104H129Cl2N25O19 — CID 159876588

IUPACtert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.Cl.Cn1cnc2ccc(-c3cc(Cl)nc(N4CCOCC4)n3)cc21.Cn1cnc2ccc(-c3cc(Nc4ccc(N)cc4)nc(N4CCOCC4)n3)cc21.Cn1cnc2ccc(-c3cc(Nc4ccc(NC(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N7O3.C22H23N7O.C16H16ClN5O.C11H14N2O4.C11H16N2O2.C10H18O5.C6H6N2O2.CH4O.ClH/c1-27(2,3)37-26(35)30-20-8-6-19(7-9-20)29-24-16-22(31-25(32-24)34-11-13-36-14-12-34)18-5-10-21-23(15-18)33(4)17-28-21;1-28-14-24-18-7-2-15(12-20(18)28)19-13-21(25-17-5-3-16(23)4-6-17)27-22(26-19)29-8-10-30-11-9-29;1-21-10-18-12-3-2-11(8-14(12)21)13-9-15(17)20-16(19-13)22-4-6-23-7-5-22;1-11(2,3)17-10(14)12-8-4-6-9(7-5-8)13(15)16;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-1-3-6(4-2-5)8(9)10;1-2;/h5-10,15-17H,11-14H2,1-4H3,(H,30,35)(H,29,31,32);2-7,12-14H,8-11,23H2,1H3,(H,25,26,27);2-3,8-10H,4-7H2,1H3;4-7H,1-3H3,(H,12,14);4-7H,12H2,1-3H3,(H,13,14);1-6H3;1-4H,7H2;2H,1H3;1H
InChIKeyMPKSHVURABHSAM-UHFFFAOYSA-N
MW2104.24 g/mol
LogP20.31
Rot. Bonds15

About tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride

tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride (PubChem CID 159876588) has the molecular formula C104H129Cl2N25O19 and a molecular weight of 2104.24 g/mol. Its IUPAC name is tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride
PubChem CID159876588
Molecular FormulaC104H129Cl2N25O19
Molecular Weight2104.24 g/mol
Exact Mass2101.93
IUPAC Nametert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.Cl.Cn1cnc2ccc(-c3cc(Cl)nc(N4CCOCC4)n3)cc21.Cn1cnc2ccc(-c3cc(Nc4ccc(N)cc4)nc(N4CCOCC4)n3)cc21.Cn1cnc2ccc(-c3cc(Nc4ccc(NC(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N7O3.C22H23N7O.C16H16ClN5O.C11H14N2O4.C11H16N2O2.C10H18O5.C6H6N2O2.CH4O.ClH/c1-27(2,3)37-26(35)30-20-8-6-19(7-9-20)29-24-16-22(31-25(32-24)34-11-13-36-14-12-34)18-5-10-21-23(15-18)33(4)17-28-21;1-28-14-24-18-7-2-15(12-20(18)28)19-13-21(25-17-5-3-16(23)4-6-17)27-22(26-19)29-8-10-30-11-9-29;1-21-10-18-12-3-2-11(8-14(12)21)13-9-15(17)20-16(19-13)22-4-6-23-7-5-22;1-11(2,3)17-10(14)12-8-4-6-9(7-5-8)13(15)16;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-1-3-6(4-2-5)8(9)10;1-2;/h5-10,15-17H,11-14H2,1-4H3,(H,30,35)(H,29,31,32);2-7,12-14H,8-11,23H2,1H3,(H,25,26,27);2-3,8-10H,4-7H2,1H3;4-7H,1-3H3,(H,12,14);4-7H,12H2,1-3H3,(H,13,14);1-6H3;1-4H,7H2;2H,1H3;1H
InChIKeyMPKSHVURABHSAM-UHFFFAOYSA-N
XLogP20.31
TPSA553.66 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds15
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002104.24
LogP ≤ 520.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride with MolForge

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Related Compounds

N-(4-aminophenyl)methanesulfonamide;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanesulfonyl chloride;N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]methanesulfonamide;4-nitroaniline;N-(4-nitrophenyl)methanesulfonamide
CID 157272709
6-chloro-N-(4-isocyanophenyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;4-isocyanoaniline;N-(4-isocyanophenyl)-6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 158255110
tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)methyl]phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-chloro-2-phenylimidazo[4,5-b]pyridin-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 158349518
tert-butyl 4-(4-aminophenyl)imidazole-1-carboxylate;tert-butyl 4-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)imidazole-1-carboxylate;carbanide;4-[4-chloro-6-(1-methylindazol-6-yl)pyrimidin-2-yl]morpholine;N-[4-(1H-imidazol-5-yl)phenyl]-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;5-(4-nitrophenyl)-1H-imidazole;palladium;5-phenyl-1H-imidazole;hydrochloride
CID 158628053
acetyl chloride;N-(4-aminophenyl)acetamide;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]acetamide;4-nitroaniline;N-(4-nitrophenyl)acetamide
CID 161784116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride?
The IUPAC name of tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride (CID 159876588) is tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride.
What is the SMILES notation for tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride?
The canonical SMILES for tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride is CC(C)(C)OC(=O)Nc1ccc(N)cc1.CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.Cl.Cn1cnc2ccc(-c3cc(Cl)nc(N4CCOCC4)n3)cc21.Cn1cnc2ccc(-c3cc(Nc4ccc(N)cc4)nc(N4CCOCC4)n3)cc21.Cn1cnc2ccc(-c3cc(Nc4ccc(NC(=O)OC(C)(C)C)cc4)nc(N4CCOCC4)n3)cc21.Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride?
The InChIKey is MPKSHVURABHSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3.C22H23N7O.C16H16ClN5O.C11H14N2O4.C11H16N2O2.C10H18O5.C6H6N2O2.CH4O.ClH/c1-27(2,3)37-26(35)30-20-8-6-19(7-9-20)29-24-16-22(31-25(32-24)34-11-13-36-14-12-34)18-5-10-21-23(15-18)33(4)17-28-21;1-28-14-24-18-7-2-15(12-20(18)28)19-13-21(25-17-5-3-16(23)4-6-17)27-22(26-19)29-8-10-30-11-9-29;1-21-10-18-12-3-2-11(8-14(12)21)13-9-15(17)20-16(19-13)22-4-6-23-7-5-22;1-11(2,3)17-10(14)12-8-4-6-9(7-5-8)13(15)16;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-1-3-6(4-2-5)8(9)10;1-2;/h5-10,15-17H,11-14H2,1-4H3,(H,30,35)(H,29,31,32);2-7,12-14H,8-11,23H2,1H3,(H,25,26,27);2-3,8-10H,4-7H2,1H3;4-7H,1-3H3,(H,12,14);4-7H,12H2,1-3H3,(H,13,14);1-6H3;1-4H,7H2;2H,1H3;1H.
What are the key properties of tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride?
tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride has a molecular weight of 2104.24 g/mol, XLogP of 20.31, 15 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminophenyl)carbamate;tert-butyl N-[4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(4-nitrophenyl)carbamate;4-[4-chloro-6-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]morpholine;methanol;4-N-[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]benzene-1,4-diamine;4-nitroaniline;hydrochloride is sourced from PubChem (CID 159876588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).