1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol

C26H33BrF2N4O4S2 — CID 142350454

About 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol

1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol (PubChem CID 142350454) has the molecular formula C26H33BrF2N4O4S2 and a molecular weight of 647.61 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol.

Molecular Properties

• Compound Name: 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
• PubChem CID: 142350454
• Molecular Formula: C26H33BrF2N4O4S2
• Molecular Weight: 647.61 g/mol
• Exact Mass: 646.11
• IUPAC Name: 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
• SMILES: CCOC(=O)C1=C(CN2CC(F)CCC2CSCC=O)NC(c2nccs2)=NC1.CO.Fc1cccc(Br)c1
• InChI: InChI=1S/C19H25FN4O3S2.C6H4BrF.CH4O/c1-2-27-19(26)15-9-22-17(18-21-5-7-29-18)23-16(15)11-24-10-13(20)3-4-14(24)12-28-8-6-25;7-5-2-1-3-6(8)4-5;1-2/h5-7,13-14H,2-4,8-12H2,1H3,(H,22,23);1-4H;2H,1H3
• InChIKey: SWBIIFGXAGPHCB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

The IUPAC name of 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol (CID 142350454) is 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol.

What is the SMILES notation for 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

The canonical SMILES for 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol is CCOC(=O)C1=C(CN2CC(F)CCC2CSCC=O)NC(c2nccs2)=NC1.CO.Fc1cccc(Br)c1.

What is the InChIKey of 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

The InChIKey is SWBIIFGXAGPHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S2.C6H4BrF.CH4O/c1-2-27-19(26)15-9-22-17(18-21-5-7-29-18)23-16(15)11-24-10-13(20)3-4-14(24)12-28-8-6-25;7-5-2-1-3-6(8)4-5;1-2/h5-7,13-14H,2-4,8-12H2,1H3,(H,22,23);1-4H;2H,1H3.

What are the key properties of 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol has a molecular weight of 647.61 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol is sourced from PubChem (CID 142350454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).