carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one

C83H100BrCl3F3N17O12S3 — CID 159771127

About carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one

carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one (PubChem CID 159771127) has the molecular formula C83H100BrCl3F3N17O12S3 and a molecular weight of 1867.28 g/mol. Its IUPAC name is carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
• PubChem CID: 159771127
• Molecular Formula: C83H100BrCl3F3N17O12S3
• Molecular Weight: 1867.28 g/mol
• Exact Mass: 1863.51
• IUPAC Name: carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
• SMILES: CC(C)(O)CN1CC2CCCCN2C1=O.CCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)O)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)O)C[C@H]3C2)NC(C2=NC=[C+]S2)=N[C@H]1c1cccc(F)c1Cl.[CH3-]
• InChI: InChI=1S/C27H32ClFN6O4S.C27H30ClFN6O4S.C17H14BrClFN3O2S.C11H20N2O2.CH3/c2*1-4-39-25(36)20-19(14-33-9-10-35-16(12-33)13-34(26(35)37)15-27(2,3)38)31-23(24-30-8-11-40-24)32-22(20)17-6-5-7-18(29)21(17)28;1-2-25-17(24)12-11(8-18)22-15(16-21-6-7-26-16)23-14(12)9-4-3-5-10(20)13(9)19;1-11(2,15)8-12-7-9-5-3-4-6-13(9)10(12)14;/h5-8,11,16,22,38H,4,9-10,12-15H2,1-3H3,(H,31,32);5-8,16,22,38H,4,9-10,12-15H2,1-3H3;3-7,14H,2,8H2,1H3,(H,22,23);9,15H,3-8H2,1-2H3;1H3/q;;;;-1/p+1/t16-,22-;16-,22+;14-;;/m010../s1
• InChIKey: NGCYDKSXCWEKKX-YWEWDPRVSA-O
• XLogP: 11.72
• TPSA: 328.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.28
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?

The IUPAC name of carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one (CID 159771127) is carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?

The canonical SMILES for carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one is CC(C)(O)CN1CC2CCCCN2C1=O.CCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)O)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)O)C[C@H]3C2)NC(C2=NC=[C+]S2)=N[C@H]1c1cccc(F)c1Cl.[CH3-].

What is the InChIKey of carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?

The InChIKey is NGCYDKSXCWEKKX-YWEWDPRVSA-O. The full InChI is InChI=1S/C27H32ClFN6O4S.C27H30ClFN6O4S.C17H14BrClFN3O2S.C11H20N2O2.CH3/c2*1-4-39-25(36)20-19(14-33-9-10-35-16(12-33)13-34(26(35)37)15-27(2,3)38)31-23(24-30-8-11-40-24)32-22(20)17-6-5-7-18(29)21(17)28;1-2-25-17(24)12-11(8-18)22-15(16-21-6-7-26-16)23-14(12)9-4-3-5-10(20)13(9)19;1-11(2,15)8-12-7-9-5-3-4-6-13(9)10(12)14;/h5-8,11,16,22,38H,4,9-10,12-15H2,1-3H3,(H,31,32);5-8,16,22,38H,4,9-10,12-15H2,1-3H3;3-7,14H,2,8H2,1H3,(H,22,23);9,15H,3-8H2,1-2H3;1H3/q;;;;-1/p+1/t16-,22-;16-,22+;14-;;/m010../s1.

What are the key properties of carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?

carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one has a molecular weight of 1867.28 g/mol, XLogP of 11.72, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;ethyl (4R)-6-[[(8aS)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-[[(8aR)-2-(2-hydroxy-2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(5H-1,3-thiazol-5-ylium-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;2-(2-hydroxy-2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 159771127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).