4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C116H133N25O14S — CID 158885614

IUPAC4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccc(S(N)(=O)=O)cc3)c[nH]c2=O)cc1.CCOC(=O)N1CCC(Nc2nccc(-c3c[nH]c(=O)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n2)CC1.CN(C)c1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ncn1.CNCCNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n1.CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ncn1
InChIInChI=1S/C28H34N6O4.C23H28N6O2.C22H25N5O2.C22H23N3O4S.C21H23N5O2/c1-5-38-27(37)34-14-11-21(12-15-34)31-26-29-13-10-22(33-26)19-16-23(25(36)30-17-19)32-24(35)18-6-8-20(9-7-18)28(2,3)4;1-23(2,3)17-7-5-15(6-8-17)20(30)28-19-13-16(14-27-21(19)31)18-9-10-25-22(29-18)26-12-11-24-4;1-22(2,3)16-8-6-14(7-9-16)20(28)26-18-10-15(12-23-21(18)29)17-11-19(27(4)5)25-13-24-17;1-22(2,3)17-8-4-15(5-9-17)20(26)25-19-12-16(13-24-21(19)27)14-6-10-18(11-7-14)30(23,28)29;1-21(2,3)15-7-5-13(6-8-15)19(27)26-17-9-14(11-23-20(17)28)16-10-18(22-4)25-12-24-16/h6-10,13,16-17,21H,5,11-12,14-15H2,1-4H3,(H,30,36)(H,32,35)(H,29,31,33);5-10,13-14,24H,11-12H2,1-4H3,(H,27,31)(H,28,30)(H,25,26,29);6-13H,1-5H3,(H,23,29)(H,26,28);4-13H,1-3H3,(H,24,27)(H,25,26)(H2,23,28,29);5-12H,1-4H3,(H,23,28)(H,26,27)(H,22,24,25)
InChIKeyJDOZRZWMUQOXIG-UHFFFAOYSA-N
MW2133.57 g/mol
LogP17.54
Rot. Bonds25

About 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 158885614) has the molecular formula C116H133N25O14S and a molecular weight of 2133.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID158885614
Molecular FormulaC116H133N25O14S
Molecular Weight2133.57 g/mol
Exact Mass2132.02
IUPAC Name4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccc(S(N)(=O)=O)cc3)c[nH]c2=O)cc1.CCOC(=O)N1CCC(Nc2nccc(-c3c[nH]c(=O)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n2)CC1.CN(C)c1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ncn1.CNCCNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n1.CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ncn1
InChIInChI=1S/C28H34N6O4.C23H28N6O2.C22H25N5O2.C22H23N3O4S.C21H23N5O2/c1-5-38-27(37)34-14-11-21(12-15-34)31-26-29-13-10-22(33-26)19-16-23(25(36)30-17-19)32-24(35)18-6-8-20(9-7-18)28(2,3)4;1-23(2,3)17-7-5-15(6-8-17)20(30)28-19-13-16(14-27-21(19)31)18-9-10-25-22(29-18)26-12-11-24-4;1-22(2,3)16-8-6-14(7-9-16)20(28)26-18-10-15(12-23-21(18)29)17-11-19(27(4)5)25-13-24-17;1-22(2,3)17-8-4-15(5-9-17)20(26)25-19-12-16(13-24-21(19)27)14-6-10-18(11-7-14)30(23,28)29;1-21(2,3)15-7-5-13(6-8-15)19(27)26-17-9-14(11-23-20(17)28)16-10-18(22-4)25-12-24-16/h6-10,13,16-17,21H,5,11-12,14-15H2,1-4H3,(H,30,36)(H,32,35)(H,29,31,33);5-10,13-14,24H,11-12H2,1-4H3,(H,27,31)(H,28,30)(H,25,26,29);6-13H,1-5H3,(H,23,29)(H,26,28);4-13H,1-3H3,(H,24,27)(H,25,26)(H2,23,28,29);5-12H,1-4H3,(H,23,28)(H,26,27)(H,22,24,25)
InChIKeyJDOZRZWMUQOXIG-UHFFFAOYSA-N
XLogP17.54
TPSA553.98 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002133.57
LogP ≤ 517.54
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 158885614) is 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccc(S(N)(=O)=O)cc3)c[nH]c2=O)cc1.CCOC(=O)N1CCC(Nc2nccc(-c3c[nH]c(=O)c(NC(=O)c4ccc(C(C)(C)C)cc4)c3)n2)CC1.CN(C)c1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ncn1.CNCCNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n1.CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ncn1.
What is the InChIKey of 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is JDOZRZWMUQOXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4.C23H28N6O2.C22H25N5O2.C22H23N3O4S.C21H23N5O2/c1-5-38-27(37)34-14-11-21(12-15-34)31-26-29-13-10-22(33-26)19-16-23(25(36)30-17-19)32-24(35)18-6-8-20(9-7-18)28(2,3)4;1-23(2,3)17-7-5-15(6-8-17)20(30)28-19-13-16(14-27-21(19)31)18-9-10-25-22(29-18)26-12-11-24-4;1-22(2,3)16-8-6-14(7-9-16)20(28)26-18-10-15(12-23-21(18)29)17-11-19(27(4)5)25-13-24-17;1-22(2,3)17-8-4-15(5-9-17)20(26)25-19-12-16(13-24-21(19)27)14-6-10-18(11-7-14)30(23,28)29;1-21(2,3)15-7-5-13(6-8-15)19(27)26-17-9-14(11-23-20(17)28)16-10-18(22-4)25-12-24-16/h6-10,13,16-17,21H,5,11-12,14-15H2,1-4H3,(H,30,36)(H,32,35)(H,29,31,33);5-10,13-14,24H,11-12H2,1-4H3,(H,27,31)(H,28,30)(H,25,26,29);6-13H,1-5H3,(H,23,29)(H,26,28);4-13H,1-3H3,(H,24,27)(H,25,26)(H2,23,28,29);5-12H,1-4H3,(H,23,28)(H,26,27)(H,22,24,25).
What are the key properties of 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 2133.57 g/mol, XLogP of 17.54, 25 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-[6-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(4-sulfamoylphenyl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158885614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).