3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C64H67BrClF2N13O9S3 — CID 160861596

About 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 160861596) has the molecular formula C64H67BrClF2N13O9S3 and a molecular weight of 1411.88 g/mol. Its IUPAC name is 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 160861596
• Molecular Formula: C64H67BrClF2N13O9S3
• Molecular Weight: 1411.88 g/mol
• Exact Mass: 1409.32
• IUPAC Name: 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CC(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(CCC(C)=O)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C34H36ClFN6O5S.C30H31BrFN7O4S2/c1-4-47-31(43)27-26(38-29(30-37-11-14-48-30)39-28(27)24-10-7-21(36)15-25(24)35)19-40-12-13-41-23(17-40)18-42(33(41)46)22-8-5-20(6-9-22)16-34(2,3)32(44)45;1-3-43-28(41)24-23(35-26(27-33-8-11-44-27)36-25(24)21-7-5-18(32)12-22(21)31)15-37-9-10-38-20(13-37)14-39(30(38)42)29-34-19(16-45-29)6-4-17(2)40/h5-11,14-15,23,28H,4,12-13,16-19H2,1-3H3,(H,38,39)(H,44,45);5,7-8,11-12,16,20,25H,3-4,6,9-10,13-15H2,1-2H3,(H,35,36)/t23-,28-;20-,25-/m00/s1
• InChIKey: SKOHFTYYSIKNFU-QYHREFBRSA-N
• XLogP: 9.68
• TPSA: 248.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.88
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 160861596) is 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CC(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(c4nc(CCC(C)=O)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is SKOHFTYYSIKNFU-QYHREFBRSA-N. The full InChI is InChI=1S/C34H36ClFN6O5S.C30H31BrFN7O4S2/c1-4-47-31(43)27-26(38-29(30-37-11-14-48-30)39-28(27)24-10-7-21(36)15-25(24)35)19-40-12-13-41-23(17-40)18-42(33(41)46)22-8-5-20(6-9-22)16-34(2,3)32(44)45;1-3-43-28(41)24-23(35-26(27-33-8-11-44-27)36-25(24)21-7-5-18(32)12-22(21)31)15-37-9-10-38-20(13-37)14-39(30(38)42)29-34-19(16-45-29)6-4-17(2)40/h5-11,14-15,23,28H,4,12-13,16-19H2,1-3H3,(H,38,39)(H,44,45);5,7-8,11-12,16,20,25H,3-4,6,9-10,13-15H2,1-2H3,(H,35,36)/t23-,28-;20-,25-/m00/s1.

What are the key properties of 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1411.88 g/mol, XLogP of 9.68, 20 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 160861596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).