ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C23H24BrFN4O5S — CID 118118223

About ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118118223) has the molecular formula C23H24BrFN4O5S and a molecular weight of 567.44 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 118118223
• Molecular Formula: C23H24BrFN4O5S
• Molecular Weight: 567.44 g/mol
• Exact Mass: 566.06
• IUPAC Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCOC(C)C2OC=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H24BrFN4O5S/c1-3-32-23(31)18-17(11-29-7-8-33-13(2)22(29)34-12-30)27-20(21-26-6-9-35-21)28-19(18)15-5-4-14(25)10-16(15)24/h4-6,9-10,12-13,19,22H,3,7-8,11H2,1-2H3,(H,27,28)
• InChIKey: OBILWZJDXZZCGS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 118118223) is ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOC(C)C2OC=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is OBILWZJDXZZCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN4O5S/c1-3-32-23(31)18-17(11-29-7-8-33-13(2)22(29)34-12-30)27-20(21-26-6-9-35-21)28-19(18)15-5-4-14(25)10-16(15)24/h4-6,9-10,12-13,19,22H,3,7-8,11H2,1-2H3,(H,27,28).

What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 567.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118118223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).