ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C65H60BrCl2FN14O6S2 — CID 160957858

About ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 160957858) has the molecular formula C65H60BrCl2FN14O6S2 and a molecular weight of 1367.23 g/mol. Its IUPAC name is ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 160957858
• Molecular Formula: C65H60BrCl2FN14O6S2
• Molecular Weight: 1367.23 g/mol
• Exact Mass: 1364.28
• IUPAC Name: ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: [C-]#[N+]C1(c2ccc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(Cl)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)cc2)CC1.[C-]#[N+]C1(c2ccc(N3C[C@@H]4CN(CC5=C(C(=O)OCC)[C@H](c6ccc(F)cc6Br)N=C(c6nccs6)N5)CCN4C3=O)cc2)CC1
• InChI: InChI=1S/C33H31BrFN7O3S.C32H29Cl2N7O3S/c1-3-45-31(43)27-26(38-29(30-37-12-15-46-30)39-28(27)24-9-6-21(35)16-25(24)34)19-40-13-14-41-23(17-40)18-42(32(41)44)22-7-4-20(5-8-22)33(36-2)10-11-33;1-35-32(9-10-32)19-3-6-21(7-4-19)41-17-22-16-39(12-13-40(22)31(41)43)18-25-26(30(42)44-2)27(23-8-5-20(33)15-24(23)34)38-28(37-25)29-36-11-14-45-29/h4-9,12,15-16,23,28H,3,10-11,13-14,17-19H2,1H3,(H,38,39);3-8,11,14-15,22,27H,9-10,12-13,16-18H2,2H3,(H,37,38)/t23-,28-;22-,27-/m00/s1
• InChIKey: SWPYDBSYDYSUGG-GIUDAYTQSA-N
• XLogP: 10.99
• TPSA: 189.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.23
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 160957858) is ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is [C-]#[N+]C1(c2ccc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(Cl)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)cc2)CC1.[C-]#[N+]C1(c2ccc(N3C[C@@H]4CN(CC5=C(C(=O)OCC)[C@H](c6ccc(F)cc6Br)N=C(c6nccs6)N5)CCN4C3=O)cc2)CC1.

What is the InChIKey of ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is SWPYDBSYDYSUGG-GIUDAYTQSA-N. The full InChI is InChI=1S/C33H31BrFN7O3S.C32H29Cl2N7O3S/c1-3-45-31(43)27-26(38-29(30-37-12-15-46-30)39-28(27)24-9-6-21(35)16-25(24)34)19-40-13-14-41-23(17-40)18-42(32(41)44)22-7-4-20(5-8-22)33(36-2)10-11-33;1-35-32(9-10-32)19-3-6-21(7-4-19)41-17-22-16-39(12-13-40(22)31(41)43)18-25-26(30(42)44-2)27(23-8-5-20(33)15-24(23)34)38-28(37-25)29-36-11-14-45-29/h4-9,12,15-16,23,28H,3,10-11,13-14,17-19H2,1H3,(H,38,39);3-8,11,14-15,22,27H,9-10,12-13,16-18H2,2H3,(H,37,38)/t23-,28-;22-,27-/m00/s1.

What are the key properties of ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1367.23 g/mol, XLogP of 10.99, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-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;methyl (4R)-6-[[(8aS)-2-[4-(1-isocyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 160957858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).