4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C46H49Cl3FN9O12S3 — CID 161111166

About 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 161111166) has the molecular formula C46H49Cl3FN9O12S3 and a molecular weight of 1141.51 g/mol. Its IUPAC name is 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
• PubChem CID: 161111166
• Molecular Formula: C46H49Cl3FN9O12S3
• Molecular Weight: 1141.51 g/mol
• Exact Mass: 1139.17
• IUPAC Name: 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCS(=O)(=O)C(C)C2C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.CCOC(=O)C1=C(CN2CCS(=O)(=O)CC2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H24Cl2N4O6S2.C23H25ClFN5O6S/c1-3-35-23(32)17-16(11-29-7-9-37(33,34)12(2)19(29)22(30)31)27-20(21-26-6-8-36-21)28-18(17)14-5-4-13(24)10-15(14)25;1-3-36-23(33)18-16(11-30-8-9-37(34,35)12-17(30)22(31)32)27-20(21-26-6-7-29(21)2)28-19(18)14-5-4-13(25)10-15(14)24/h4-6,8,10,12,18-19H,3,7,9,11H2,1-2H3,(H,27,28)(H,30,31);4-7,10,17,19H,3,8-9,11-12H2,1-2H3,(H,27,28)(H,31,32)
• InChIKey: UJSCASNHTSTYBG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 281.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The IUPAC name of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 161111166) is 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

What is the SMILES notation for 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The canonical SMILES for 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is CCOC(=O)C1=C(CN2CCS(=O)(=O)C(C)C2C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.CCOC(=O)C1=C(CN2CCS(=O)(=O)CC2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

The InChIKey is UJSCASNHTSTYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O6S2.C23H25ClFN5O6S/c1-3-35-23(32)17-16(11-29-7-9-37(33,34)12(2)19(29)22(30)31)27-20(21-26-6-8-36-21)28-18(17)14-5-4-13(24)10-15(14)25;1-3-36-23(33)18-16(11-30-8-9-37(34,35)12-17(30)22(31)32)27-20(21-26-6-7-29(21)2)28-19(18)14-5-4-13(25)10-15(14)24/h4-6,8,10,12,18-19H,3,7,9,11H2,1-2H3,(H,27,28)(H,30,31);4-7,10,17,19H,3,8-9,11-12H2,1-2H3,(H,27,28)(H,31,32).

What are the key properties of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?

4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 1141.51 g/mol, XLogP of 4.23, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid;4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 161111166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).