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

C36H37ClFN7O3S2 — CID 146472530

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

methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146472530) has the molecular formula C36H37ClFN7O3S2 and a molecular weight of 734.32 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146472530
• Molecular Formula: C36H37ClFN7O3S2
• Molecular Weight: 734.32 g/mol
• Exact Mass: 733.21
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(CC(C)(C)C)cc5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C36H37ClFN7O3S2/c1-36(2,3)16-21-5-7-22(8-6-21)28-20-50-34(41-28)45-18-24-17-43(12-13-44(24)35(45)47)19-27-29(33(46)48-4)30(25-10-9-23(38)15-26(25)37)42-31(40-27)32-39-11-14-49-32/h5-11,14-15,20,24,30H,12-13,16-19H2,1-4H3,(H,40,42)/t24-,30-/m0/s1
• InChIKey: XXLSDHUYWRZDDV-NGQVCNFZSA-N
• XLogP: 6.79
• TPSA: 103.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.32
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146472530) is methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(-c5ccc(CC(C)(C)C)cc5)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

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

The InChIKey is XXLSDHUYWRZDDV-NGQVCNFZSA-N. The full InChI is InChI=1S/C36H37ClFN7O3S2/c1-36(2,3)16-21-5-7-22(8-6-21)28-20-50-34(41-28)45-18-24-17-43(12-13-44(24)35(45)47)19-27-29(33(46)48-4)30(25-10-9-23(38)15-26(25)37)42-31(40-27)32-39-11-14-49-32/h5-11,14-15,20,24,30H,12-13,16-19H2,1-4H3,(H,40,42)/t24-,30-/m0/s1.

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

methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 734.32 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146472530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).