1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane

C60H70BrCl2F2N11O10S2 — CID 158436470

About 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane

1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane (PubChem CID 158436470) has the molecular formula C60H70BrCl2F2N11O10S2 and a molecular weight of 1358.23 g/mol. Its IUPAC name is 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane.

Molecular Properties

• Compound Name: 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
• PubChem CID: 158436470
• Molecular Formula: C60H70BrCl2F2N11O10S2
• Molecular Weight: 1358.23 g/mol
• Exact Mass: 1355.33
• IUPAC Name: 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
• SMILES: C.CCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)CCC4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.O=C1N(CC2(C(=O)O)CCC2)C[C@@H]2CCCCN12
• InChI: InChI=1S/C29H32ClFN6O5S.C17H14BrClFN3O2S.C13H20N2O3.CH4/c1-2-42-26(38)21-20(33-24(25-32-9-12-43-25)34-23(21)18-5-3-6-19(31)22(18)30)15-35-10-11-37-17(13-35)14-36(28(37)41)16-29(27(39)40)7-4-8-29;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;16-11(17)13(5-3-6-13)9-14-8-10-4-1-2-7-15(10)12(14)18;/h3,5-6,9,12,17,23H,2,4,7-8,10-11,13-16H2,1H3,(H,33,34)(H,39,40);3-7,14H,2,8H2,1H3,(H,22,23);10H,1-9H2,(H,16,17);1H4/t17-,23-;14-;10-;/m000./s1
• InChIKey: HCHCCAJXCJHHKM-GMXWVIORSA-N
• XLogP: 9.93
• TPSA: 252.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.23
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

The IUPAC name of 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane (CID 158436470) is 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane.

What is the SMILES notation for 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

The canonical SMILES for 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane is C.CCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.CCOC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)CCC4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.O=C1N(CC2(C(=O)O)CCC2)C[C@@H]2CCCCN12.

What is the InChIKey of 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

The InChIKey is HCHCCAJXCJHHKM-GMXWVIORSA-N. The full InChI is InChI=1S/C29H32ClFN6O5S.C17H14BrClFN3O2S.C13H20N2O3.CH4/c1-2-42-26(38)21-20(33-24(25-32-9-12-43-25)34-23(21)18-5-3-6-19(31)22(18)30)15-35-10-11-37-17(13-35)14-36(28(37)41)16-29(27(39)40)7-4-8-29;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;16-11(17)13(5-3-6-13)9-14-8-10-4-1-2-7-15(10)12(14)18;/h3,5-6,9,12,17,23H,2,4,7-8,10-11,13-16H2,1H3,(H,33,34)(H,39,40);3-7,14H,2,8H2,1H3,(H,22,23);10H,1-9H2,(H,16,17);1H4/t17-,23-;14-;10-;/m000./s1.

What are the key properties of 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane?

1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane has a molecular weight of 1358.23 g/mol, XLogP of 9.93, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-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]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane is sourced from PubChem (CID 158436470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).