ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

C139H179F2N15O19 — CID 158581736

IUPACethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(CO)cc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(F)cc(F)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C24H34N4O2.C24H30N2O5.C24H30N2O4.C24H32N2O4.C22H26F2N2O2.C21H27N3O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-3-30-24(28)19-9-10-22(26-20-7-5-4-6-8-20)23(14-19)25-15-17-11-18(16-27)13-21(12-17)29-2;1-2-28-22(27)16-8-9-20(26-19-6-4-3-5-7-19)21(12-16)25-14-15-10-17(23)13-18(24)11-15;1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;9-14,20,25-27H,3-8,15-16H2,1-2H3;8-13,19,25-26H,2-7,14H2,1H3;3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
InChIKeyHTIHDABIQIBPAE-UHFFFAOYSA-N
MW2402.04 g/mol
LogP30.49
Rot. Bonds46

About ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (PubChem CID 158581736) has the molecular formula C139H179F2N15O19 and a molecular weight of 2402.04 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
PubChem CID158581736
Molecular FormulaC139H179F2N15O19
Molecular Weight2402.04 g/mol
Exact Mass2400.35
IUPAC Nameethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(CO)cc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(F)cc(F)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C24H34N4O2.C24H30N2O5.C24H30N2O4.C24H32N2O4.C22H26F2N2O2.C21H27N3O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-3-30-24(28)19-9-10-22(26-20-7-5-4-6-8-20)23(14-19)25-15-17-11-18(16-27)13-21(12-17)29-2;1-2-28-22(27)16-8-9-20(26-19-6-4-3-5-7-19)21(12-16)25-14-15-10-17(23)13-18(24)11-15;1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;9-14,20,25-27H,3-8,15-16H2,1-2H3;8-13,19,25-26H,2-7,14H2,1H3;3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
InChIKeyHTIHDABIQIBPAE-UHFFFAOYSA-N
XLogP30.49
TPSA432.12 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds46
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002402.04
LogP ≤ 530.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (CID 158581736) is ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate is CCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(CO)cc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cc(F)cc(F)c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The InChIKey is HTIHDABIQIBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.C24H30N2O5.C24H30N2O4.C24H32N2O4.C22H26F2N2O2.C21H27N3O2/c1-5-30-23(29)17-6-11-21(22(14-17)26-15-20-12-13-25-16-27-20)28-19-9-7-18(8-10-19)24(2,3)4;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-3-30-24(28)19-9-10-22(26-20-7-5-4-6-8-20)23(14-19)25-15-17-11-18(16-27)13-21(12-17)29-2;1-2-28-22(27)16-8-9-20(26-19-6-4-3-5-7-19)21(12-16)25-14-15-10-17(23)13-18(24)11-15;1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h6,11-14,16,18-19,26,28H,5,7-10,15H2,1-4H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;9-14,20,25-27H,3-8,15-16H2,1-2H3;8-13,19,25-26H,2-7,14H2,1H3;3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24).
What are the key properties of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate has a molecular weight of 2402.04 g/mol, XLogP of 30.49, 46 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate;ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3,5-difluorophenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate is sourced from PubChem (CID 158581736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).