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

C26H31BrF2N4O4S2 — CID 142350526

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

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol (PubChem CID 142350526) has the molecular formula C26H31BrF2N4O4S2 and a molecular weight of 645.59 g/mol. Its IUPAC name is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
• PubChem CID: 142350526
• Molecular Formula: C26H31BrF2N4O4S2
• Molecular Weight: 645.59 g/mol
• Exact Mass: 644.09
• IUPAC Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
• SMILES: CCOC(=O)C1=C(CN2CCC(CSCC=O)C(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CO
• InChI: InChI=1S/C25H27BrF2N4O3S2.CH4O/c1-2-35-25(34)21-20(13-32-7-5-15(19(28)12-32)14-36-10-8-33)30-23(24-29-6-9-37-24)31-22(21)17-4-3-16(27)11-18(17)26;1-2/h3-4,6,8-9,11,15,19,22H,2,5,7,10,12-14H2,1H3,(H,30,31);2H,1H3/t15?,19?,22-;/m0./s1
• InChIKey: KKBNGOVLUZEBRP-SYYQTDNKSA-N
• XLogP: 4.15
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	4.15
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 ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

The IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol (CID 142350526) is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol.

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

The canonical SMILES for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol is CCOC(=O)C1=C(CN2CCC(CSCC=O)C(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CO.

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

The InChIKey is KKBNGOVLUZEBRP-SYYQTDNKSA-N. The full InChI is InChI=1S/C25H27BrF2N4O3S2.CH4O/c1-2-35-25(34)21-20(13-32-7-5-15(19(28)12-32)14-36-10-8-33)30-23(24-29-6-9-37-24)31-22(21)17-4-3-16(27)11-18(17)26;1-2/h3-4,6,8-9,11,15,19,22H,2,5,7,10,12-14H2,1H3,(H,30,31);2H,1H3/t15?,19?,22-;/m0./s1.

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

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol has a molecular weight of 645.59 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol is sourced from PubChem (CID 142350526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).