5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C148H161F11N26O22 — CID 159183517

About 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 159183517) has the molecular formula C148H161F11N26O22 and a molecular weight of 2865.05 g/mol. Its IUPAC name is 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 159183517
• Molecular Formula: C148H161F11N26O22
• Molecular Weight: 2865.05 g/mol
• Exact Mass: 2863.21
• IUPAC Name: 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCC1=C(C(C)=O)C(c2ccc(F)cc2F)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C(=O)N1.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3F)CC2)C1c1ccc(F)c(F)c1.COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C(=O)N1.COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C(=O)N1.COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCC(C#N)(c3ccccn3)CC2)C(=O)N1
• InChI: InChI=1S/2C30H33F2N5O5.C30H33F2N5O3.C29H30F3N5O4.C29H32F2N6O5/c2*1-41-17-24-25(27(38)42-2)26(19-8-9-22(31)23(32)16-19)37(29(40)36-24)28(39)35-15-14-34-21-10-12-30(18-33,13-11-21)20-6-4-3-5-7-20;1-3-25-26(19(2)38)27(23-10-9-21(31)17-24(23)32)37(29(40)36-25)28(39)35-16-15-34-22-11-13-30(18-33,14-12-22)20-7-5-4-6-8-20;1-17-24(26(38)41-2)25(18-7-8-22(31)23(32)15-18)37(28(40)36-17)27(39)35-14-13-34-19-9-11-29(16-33,12-10-19)20-5-3-4-6-21(20)30;1-41-16-22-24(26(38)42-2)25(18-6-7-20(30)21(31)15-18)37(28(40)36-22)27(39)35-14-13-33-19-8-10-29(17-32,11-9-19)23-5-3-4-12-34-23/h2*3-9,16,21,26,34H,10-15,17H2,1-2H3,(H,35,39)(H,36,40);4-10,17,22,27,34H,3,11-16H2,1-2H3,(H,35,39)(H,36,40);3-8,15,19,25,34H,9-14H2,1-2H3,(H,35,39)(H,36,40);3-7,12,15,19,25,33H,8-11,13-14,16H2,1-2H3,(H,35,39)(H,36,40)
• InChIKey: KNEVLFFPBKGPKF-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 649.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2865.05
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 159183517) is 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCC1=C(C(C)=O)C(c2ccc(F)cc2F)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C(=O)N1.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3F)CC2)C1c1ccc(F)c(F)c1.COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C(=O)N1.COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C(=O)N1.COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCC(C#N)(c3ccccn3)CC2)C(=O)N1.

What is the InChIKey of 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KNEVLFFPBKGPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H33F2N5O5.C30H33F2N5O3.C29H30F3N5O4.C29H32F2N6O5/c2*1-41-17-24-25(27(38)42-2)26(19-8-9-22(31)23(32)16-19)37(29(40)36-24)28(39)35-15-14-34-21-10-12-30(18-33,13-11-21)20-6-4-3-5-7-20;1-3-25-26(19(2)38)27(23-10-9-21(31)17-24(23)32)37(29(40)36-25)28(39)35-16-15-34-22-11-13-30(18-33,14-12-22)20-7-5-4-6-8-20;1-17-24(26(38)41-2)25(18-7-8-22(31)23(32)15-18)37(28(40)36-17)27(39)35-14-13-34-19-9-11-29(16-33,12-10-19)20-5-3-4-6-21(20)30;1-41-16-22-24(26(38)42-2)25(18-6-7-20(30)21(31)15-18)37(28(40)36-22)27(39)35-14-13-33-19-8-10-29(17-32,11-9-19)23-5-3-4-12-34-23/h2*3-9,16,21,26,34H,10-15,17H2,1-2H3,(H,35,39)(H,36,40);4-10,17,22,27,34H,3,11-16H2,1-2H3,(H,35,39)(H,36,40);3-8,15,19,25,34H,9-14H2,1-2H3,(H,35,39)(H,36,40);3-7,12,15,19,25,33H,8-11,13-14,16H2,1-2H3,(H,35,39)(H,36,40).

What are the key properties of 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 2865.05 g/mol, XLogP of 20.13, 42 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide;methyl 3-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate;bis(methyl 3-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate);methyl 3-[2-[(4-cyano-4-pyridin-2-ylcyclohexyl)amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 159183517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).