N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine

C87H97Cl3N22O14 — CID 158969624

IUPACN-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine
SMILESCC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c(N)cn1.CC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c(N)cn1.CC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.NCc1ccccc1.Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.O=[N+]([O-])c1cnc(Cl)cc1Cl.O=[N+]([O-])c1cnc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C17H20N4O4.2C17H22N4O2.C12H10ClN3O2.C12H12N4O2.C7H9N.C5H2Cl2N2O2/c1-17(2,3)25-16(22)20-15-9-13(14(11-19-15)21(23)24)18-10-12-7-5-4-6-8-12;2*1-17(2,3)23-16(22)21-15-9-14(13(18)11-20-15)19-10-12-7-5-4-6-8-12;2*13-12-6-10(11(8-15-12)16(17)18)14-7-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;6-3-1-5(7)8-2-4(3)9(10)11/h4-9,11H,10H2,1-3H3,(H2,18,19,20,22);2*4-9,11H,10,18H2,1-3H3,(H2,19,20,21,22);1-6,8H,7H2,(H,14,15);1-6,8H,7H2,(H3,13,14,15);1-5H,6,8H2;1-2H
InChIKeyJNQGKNNTRFMYQZ-UHFFFAOYSA-N
MW1781.23 g/mol
LogP20.08
Rot. Bonds23

About N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine

N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine (PubChem CID 158969624) has the molecular formula C87H97Cl3N22O14 and a molecular weight of 1781.23 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine
PubChem CID158969624
Molecular FormulaC87H97Cl3N22O14
Molecular Weight1781.23 g/mol
Exact Mass1778.66
IUPAC NameN-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine
SMILESCC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c(N)cn1.CC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c(N)cn1.CC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.NCc1ccccc1.Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.O=[N+]([O-])c1cnc(Cl)cc1Cl.O=[N+]([O-])c1cnc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C17H20N4O4.2C17H22N4O2.C12H10ClN3O2.C12H12N4O2.C7H9N.C5H2Cl2N2O2/c1-17(2,3)25-16(22)20-15-9-13(14(11-19-15)21(23)24)18-10-12-7-5-4-6-8-12;2*1-17(2,3)23-16(22)21-15-9-14(13(18)11-20-15)19-10-12-7-5-4-6-8-12;2*13-12-6-10(11(8-15-12)16(17)18)14-7-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;6-3-1-5(7)8-2-4(3)9(10)11/h4-9,11H,10H2,1-3H3,(H2,18,19,20,22);2*4-9,11H,10,18H2,1-3H3,(H2,19,20,21,22);1-6,8H,7H2,(H,14,15);1-6,8H,7H2,(H3,13,14,15);1-5H,6,8H2;1-2H
InChIKeyJNQGKNNTRFMYQZ-UHFFFAOYSA-N
XLogP20.08
TPSA529.12 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001781.23
LogP ≤ 520.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(1-N,3-N-bis(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);bis(2-chloro-3-nitropyridine);N,N-diethylethanamine;methane;bis(3-N-(3-nitro-2-pyridinyl)-5-(trifluoromethyl)benzene-1,3-diamine);5-(trifluoromethyl)benzene-1,3-diamine
CID 165060734
2,2-bis[acetyl-[(2-methylpropan-2-yl)oxy]amino]-N,N-bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]acetamide
CID 87778699
tert-butyl N-[2-[bis[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]amino]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 87778706
N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-6-(4-aminopiperidin-1-yl)pyridine-3-carboxamide;6-(4-aminopiperidin-1-yl)-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]pyridine-3-carboxamide;tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate;6-chloro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]pyridine-3-carboxamide
CID 157240068
tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine
CID 157489438
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;bis(4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine);2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157528441
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine;2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157675726
tert-butyl N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-chloro-3-nitropyridine
CID 157717588
N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate;tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine
CID 157808149
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 157836848
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-chloro-3-pyridinyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;(4-chloro-3-pyridinyl)methanamine
CID 157963758
tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine
CID 158120267

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine?
The IUPAC name of N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine (CID 158969624) is N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine.
What is the SMILES notation for N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine?
The canonical SMILES for N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine is CC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c(N)cn1.CC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c(N)cn1.CC(C)(C)OC(=O)Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.NCc1ccccc1.Nc1cc(NCc2ccccc2)c([N+](=O)[O-])cn1.O=[N+]([O-])c1cnc(Cl)cc1Cl.O=[N+]([O-])c1cnc(Cl)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine?
The InChIKey is JNQGKNNTRFMYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.2C17H22N4O2.C12H10ClN3O2.C12H12N4O2.C7H9N.C5H2Cl2N2O2/c1-17(2,3)25-16(22)20-15-9-13(14(11-19-15)21(23)24)18-10-12-7-5-4-6-8-12;2*1-17(2,3)23-16(22)21-15-9-14(13(18)11-20-15)19-10-12-7-5-4-6-8-12;2*13-12-6-10(11(8-15-12)16(17)18)14-7-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;6-3-1-5(7)8-2-4(3)9(10)11/h4-9,11H,10H2,1-3H3,(H2,18,19,20,22);2*4-9,11H,10,18H2,1-3H3,(H2,19,20,21,22);1-6,8H,7H2,(H,14,15);1-6,8H,7H2,(H3,13,14,15);1-5H,6,8H2;1-2H.
What are the key properties of N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine?
N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine has a molecular weight of 1781.23 g/mol, XLogP of 20.08, 23 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-nitropyridin-4-amine;4-N-benzyl-5-nitropyridine-2,4-diamine;bis(tert-butyl N-[5-amino-4-(benzylamino)-2-pyridinyl]carbamate);tert-butyl N-[4-(benzylamino)-5-nitro-2-pyridinyl]carbamate;2,4-dichloro-5-nitropyridine;phenylmethanamine is sourced from PubChem (CID 158969624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).