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

C136H140Cl3N27O15 — CID 159607090

IUPACN-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
SMILESCC(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
InChIInChI=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
InChIKeyMMFGLGOOEMEFKJ-UHFFFAOYSA-N
MW2499.15 g/mol
LogP30.82
Rot. Bonds36

About 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

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.

Molecular Properties

Compound NameN-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 CID159607090
Molecular FormulaC136H140Cl3N27O15
Molecular Weight2499.15 g/mol
Exact Mass2496.01
IUPAC NameN-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
SMILESCC(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
InChIInChI=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
InChIKeyMMFGLGOOEMEFKJ-UHFFFAOYSA-N
XLogP30.82
TPSA533.04 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002499.15
LogP ≤ 530.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 159607090) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is MMFGLGOOEMEFKJ-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 2499.15 g/mol, XLogP of 30.82, 36 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159607090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).