6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate

C113H144Cl2N18O22 — CID 158892847

IUPAC6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.NC1CCCCC1.O=C(O)c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O2.C21H27N3O2.C20H26N4O2.2C15H20N2O4.C8H7ClN2O4.C6H3ClN2O4.C6H13N/c1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;2*1-2-21-15(18)12-9-14(17(19)20)13(16-10-12)8-11-6-4-3-5-7-11;1-2-15-8(12)5-3-6(11(13)14)7(9)10-4-5;7-5-4(9(12)13)1-3(2-8-5)6(10)11;7-6-4-2-1-3-5-6/h4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;2*9-11H,2-8H2,1H3;3-4H,2H2,1H3;1-2H,(H,10,11);6H,1-5,7H2
InChIKeyJELKWCNYPNGSJZ-UHFFFAOYSA-N
MW2177.40 g/mol
LogP24.18
Rot. Bonds36

About 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate

6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (PubChem CID 158892847) has the molecular formula C113H144Cl2N18O22 and a molecular weight of 2177.40 g/mol. Its IUPAC name is 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
PubChem CID158892847
Molecular FormulaC113H144Cl2N18O22
Molecular Weight2177.40 g/mol
Exact Mass2175.01
IUPAC Name6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.NC1CCCCC1.O=C(O)c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O2.C21H27N3O2.C20H26N4O2.2C15H20N2O4.C8H7ClN2O4.C6H3ClN2O4.C6H13N/c1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;2*1-2-21-15(18)12-9-14(17(19)20)13(16-10-12)8-11-6-4-3-5-7-11;1-2-15-8(12)5-3-6(11(13)14)7(9)10-4-5;7-5-4(9(12)13)1-3(2-8-5)6(10)11;7-6-4-2-1-3-5-6/h4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;2*9-11H,2-8H2,1H3;3-4H,2H2,1H3;1-2H,(H,10,11);6H,1-5,7H2
InChIKeyJELKWCNYPNGSJZ-UHFFFAOYSA-N
XLogP24.18
TPSA558.67 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002177.40
LogP ≤ 524.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

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'}

Analyze 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;2-chloropyrimidine;2-[4-[2-(diaminomethylideneamino)ethylamino]quinolin-3-yl]acetic acid;bis(ethyl 4-(2-aminoethylamino)quinoline-3-carboxylate);ethyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]quinoline-3-carboxylate;ethyl 4-chloroquinoline-3-carboxylate;ethyl 4-(propylamino)quinoline-3-carboxylate;propan-1-amine;2-[4-[2-(pyrimidin-2-ylamino)ethylamino]quinolin-3-yl]acetic acid
CID 158024560
4-[3,5-Bis(trifluoromethyl)phenyl]-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;4-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid;methyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-pyridin-3-ylpyrimidine-5-carboxylate
CID 173279197
2-[2-[(6-Amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(3,4-dichlorophenyl)pyrimidine-5-carbonitrile;6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]-2-methylpyridine-3-carboxylic acid
CID 69628707
4-(4-Cyanophenyl)-6-ethyl-2-[2-(pyrimidin-2-ylamino)ethylamino]pyrimidine-5-carboxylic acid;ethyl 4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69990915
2-[(2,4-Dichlorophenyl)methyl-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]amino]ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-(pyridin-2-ylamino)ethylamino]pyrimidine-5-carboxylate
CID 70161263
4-(3,5-Dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-[2-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-[(2-piperidin-4-ylacetyl)amino]ethyl]pyrimidine-5-carboxylic acid
CID 87939572
4-(3,5-Dichlorophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;ethyl 4-(3-fluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 88091395
4-(3,5-Dichlorophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;4-ethyl-6-(3-fluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 88091397
4-[4-(Diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid;2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]-4-(2,4,6-trichlorophenyl)pyrimidine-5-carboxylic acid
CID 88111880
Ethyl 4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[6-(benzylamino)-5-nitro-2-pyridinyl]amino]-6-(4-methylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 88167531
(3S)-7-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methyl-4-propan-2-yl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;ethyl (2R)-2,4-dimethylpentanoate;(2S)-6-(hydroxymethyl)-2-methyl-1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]-propan-2-ylamino]-5-nitropyridine-3-carboxylate;methyl (7S)-7-methyl-6-oxo-8-propan-2-yl-5,7-dihydro-1,8-naphthyridine-3-carboxylate
CID 157100491
4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid
CID 157249825

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The IUPAC name of 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate (CID 158892847) is 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccncn2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(CC2CCCCC2)c([N+](=O)[O-])c1.CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.NC1CCCCC1.O=C(O)c1cnc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
The InChIKey is JELKWCNYPNGSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C21H27N3O2.C20H26N4O2.2C15H20N2O4.C8H7ClN2O4.C6H3ClN2O4.C6H13N/c1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17;1-2-26-21(25)18-13-20(23-14-17-8-10-22-11-9-17)19(24-15-18)12-16-6-4-3-5-7-16;1-2-26-20(25)16-11-19(23-13-17-8-9-21-14-24-17)18(22-12-16)10-15-6-4-3-5-7-15;2*1-2-21-15(18)12-9-14(17(19)20)13(16-10-12)8-11-6-4-3-5-7-11;1-2-15-8(12)5-3-6(11(13)14)7(9)10-4-5;7-5-4(9(12)13)1-3(2-8-5)6(10)11;7-6-4-2-1-3-5-6/h4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3;8-11,13,15-16,23H,2-7,12,14H2,1H3;8-9,11-12,14-15,23H,2-7,10,13H2,1H3;2*9-11H,2-8H2,1H3;3-4H,2H2,1H3;1-2H,(H,10,11);6H,1-5,7H2.
What are the key properties of 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate?
6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 2177.40 g/mol, XLogP of 24.18, 36 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitropyridine-3-carboxylic acid;cyclohexanamine;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;bis(ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate);ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 158892847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).