diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate

C24H25BrFN3O6S — CID 130209057

About diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate

diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate (PubChem CID 130209057) has the molecular formula C24H25BrFN3O6S and a molecular weight of 582.45 g/mol. Its IUPAC name is diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate
• PubChem CID: 130209057
• Molecular Formula: C24H25BrFN3O6S
• Molecular Weight: 582.45 g/mol
• Exact Mass: 581.06
• IUPAC Name: diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate
• SMILES: CCOC(=O)C1=C(CC(C(=O)OCC)C(=O)OCC)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C24H25BrFN3O6S/c1-4-33-22(30)15(23(31)34-5-2)12-17-18(24(32)35-6-3)19(14-8-7-13(26)11-16(14)25)29-20(28-17)21-27-9-10-36-21/h7-11,15,19H,4-6,12H2,1-3H3,(H,28,29)/t19-/m0/s1
• InChIKey: PKNFMNDACQNVRM-IBGZPJMESA-N
• XLogP: 4.09
• TPSA: 116.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate?

The IUPAC name of diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate (CID 130209057) is diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate is CCOC(=O)C1=C(CC(C(=O)OCC)C(=O)OCC)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate?

The InChIKey is PKNFMNDACQNVRM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25BrFN3O6S/c1-4-33-22(30)15(23(31)34-5-2)12-17-18(24(32)35-6-3)19(14-8-7-13(26)11-16(14)25)29-20(28-17)21-27-9-10-36-21/h7-11,15,19H,4-6,12H2,1-3H3,(H,28,29)/t19-/m0/s1.

What are the key properties of diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate?

diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate has a molecular weight of 582.45 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate is sourced from PubChem (CID 130209057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).