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

C25H28BrFN4O5S — CID 118107621

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

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118107621) has the molecular formula C25H28BrFN4O5S and a molecular weight of 595.49 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-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-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 118107621
• Molecular Formula: C25H28BrFN4O5S
• Molecular Weight: 595.49 g/mol
• Exact Mass: 594.09
• IUPAC Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCOC(CCC(=O)OC)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C25H28BrFN4O5S/c1-3-35-25(33)21-19(14-31-9-10-36-16(13-31)5-7-20(32)34-2)29-23(24-28-8-11-37-24)30-22(21)17-6-4-15(27)12-18(17)26/h4,6,8,11-12,16,22H,3,5,7,9-10,13-14H2,1-2H3,(H,29,30)
• InChIKey: IKUVVJRIOYZARB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-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-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 118107621) is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-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-[[2-(3-methoxy-3-oxopropyl)morpholin-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-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOC(CCC(=O)OC)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

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

The InChIKey is IKUVVJRIOYZARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrFN4O5S/c1-3-35-25(33)21-19(14-31-9-10-36-16(13-31)5-7-20(32)34-2)29-23(24-28-8-11-37-24)30-22(21)17-6-4-15(27)12-18(17)26/h4,6,8,11-12,16,22H,3,5,7,9-10,13-14H2,1-2H3,(H,29,30).

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

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 595.49 g/mol, XLogP of 3.61, 9 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-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118107621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).