(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C20H18BrCl2N3O4S — CID 122513751

About (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 122513751) has the molecular formula C20H18BrCl2N3O4S and a molecular weight of 547.26 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 122513751
• Molecular Formula: C20H18BrCl2N3O4S
• Molecular Weight: 547.26 g/mol
• Exact Mass: 544.96
• IUPAC Name: (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C(C)OC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H18BrCl2N3O4S/c1-3-29-19(27)10(2)30-20(28)15-14(9-21)25-17(18-24-6-7-31-18)26-16(15)12-5-4-11(22)8-13(12)23/h4-8,10,16H,3,9H2,1-2H3,(H,25,26)
• InChIKey: IKBSXCHUWOCWOP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 89.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.26
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 122513751) is (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C(C)OC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.

What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is IKBSXCHUWOCWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N3O4S/c1-3-29-19(27)10(2)30-20(28)15-14(9-21)25-17(18-24-6-7-31-18)26-16(15)12-5-4-11(22)8-13(12)23/h4-8,10,16H,3,9H2,1-2H3,(H,25,26).

What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 547.26 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 122513751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).