1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C83H77Br2Cl2F7N16O14S4 — CID 160863120

About 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 160863120) has the molecular formula C83H77Br2Cl2F7N16O14S4 and a molecular weight of 2014.59 g/mol. Its IUPAC name is 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 160863120
• Molecular Formula: C83H77Br2Cl2F7N16O14S4
• Molecular Weight: 2014.59 g/mol
• Exact Mass: 2010.23
• IUPAC Name: 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C21H20BrFN4O4S.C21H19ClF2N4O4S.C21H20ClFN4O4S.C20H18BrF3N4O2S/c1-2-31-21(30)16-15(10-27-8-11(9-27)20(28)29)25-18(19-24-5-6-32-19)26-17(16)13-4-3-12(23)7-14(13)22;1-2-32-19(29)15-14(8-28-9-21(24,10-28)20(30)31)26-17(18-25-5-6-33-18)27-16(15)12-4-3-11(23)7-13(12)22;1-2-31-21(30)16-15(10-27-8-11(9-27)20(28)29)25-18(19-24-5-6-32-19)26-17(16)13-4-3-12(23)7-14(13)22;1-2-30-19(29)15-14(8-28-9-20(23,24)10-28)26-17(18-25-5-6-31-18)27-16(15)12-4-3-11(22)7-13(12)21/h3-7,11,17H,2,8-10H2,1H3,(H,25,26)(H,28,29);3-7,16H,2,8-10H2,1H3,(H,26,27)(H,30,31);3-7,11,17H,2,8-10H2,1H3,(H,25,26)(H,28,29);3-7,16H,2,8-10H2,1H3,(H,26,27)/t17-;16-;17-;16-/m0000/s1
• InChIKey: SKTCTTTUOPUGPS-PFENOLAYSA-N
• XLogP: 12.69
• TPSA: 379.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.59
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 160863120) is 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)(C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is SKTCTTTUOPUGPS-PFENOLAYSA-N. The full InChI is InChI=1S/C21H20BrFN4O4S.C21H19ClF2N4O4S.C21H20ClFN4O4S.C20H18BrF3N4O2S/c1-2-31-21(30)16-15(10-27-8-11(9-27)20(28)29)25-18(19-24-5-6-32-19)26-17(16)13-4-3-12(23)7-14(13)22;1-2-32-19(29)15-14(8-28-9-21(24,10-28)20(30)31)26-17(18-25-5-6-33-18)27-16(15)12-4-3-11(23)7-13(12)22;1-2-31-21(30)16-15(10-27-8-11(9-27)20(28)29)25-18(19-24-5-6-32-19)26-17(16)13-4-3-12(23)7-14(13)22;1-2-30-19(29)15-14(8-28-9-20(23,24)10-28)26-17(18-25-5-6-31-18)27-16(15)12-4-3-11(22)7-13(12)21/h3-7,11,17H,2,8-10H2,1H3,(H,25,26)(H,28,29);3-7,16H,2,8-10H2,1H3,(H,26,27)(H,30,31);3-7,11,17H,2,8-10H2,1H3,(H,25,26)(H,28,29);3-7,16H,2,8-10H2,1H3,(H,26,27)/t17-;16-;17-;16-/m0000/s1.

What are the key properties of 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 2014.59 g/mol, XLogP of 12.69, 27 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidine-3-carboxylic acid;1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidine-3-carboxylic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 160863120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).