(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid

C47H46Br2F2N8O10S2 — CID 167698170

About (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid

(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid (PubChem CID 167698170) has the molecular formula C47H46Br2F2N8O10S2 and a molecular weight of 1144.87 g/mol. Its IUPAC name is (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
• PubChem CID: 167698170
• Molecular Formula: C47H46Br2F2N8O10S2
• Molecular Weight: 1144.87 g/mol
• Exact Mass: 1142.11
• IUPAC Name: (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
• SMILES: CCOC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.COC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C24H24BrFN4O5S.C23H22BrFN4O5S/c1-2-34-24(33)20-18(13-30-8-9-35-15(12-30)4-6-19(31)32)28-22(23-27-7-10-36-23)29-21(20)16-5-3-14(26)11-17(16)25;1-33-23(32)19-17(12-29-7-8-34-14(11-29)3-5-18(30)31)27-21(22-26-6-9-35-22)28-20(19)15-4-2-13(25)10-16(15)24/h3-7,10-11,15,21H,2,8-9,12-13H2,1H3,(H,28,29)(H,31,32);2-6,9-10,14,20H,7-8,11-12H2,1H3,(H,27,28)(H,30,31)/b6-4+;5-3+
• InChIKey: XZAOKCCEVCSNSX-CKDYXRPTSA-N
• XLogP: 6.20
• TPSA: 226.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.87
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid (CID 167698170) is (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid is CCOC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.COC(=O)C1=C(CN2CCOC(/C=C/C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

The InChIKey is XZAOKCCEVCSNSX-CKDYXRPTSA-N. The full InChI is InChI=1S/C24H24BrFN4O5S.C23H22BrFN4O5S/c1-2-34-24(33)20-18(13-30-8-9-35-15(12-30)4-6-19(31)32)28-22(23-27-7-10-36-23)29-21(20)16-5-3-14(26)11-17(16)25;1-33-23(32)19-17(12-29-7-8-34-14(11-29)3-5-18(30)31)27-21(22-26-6-9-35-22)28-20(19)15-4-2-13(25)10-16(15)24/h3-7,10-11,15,21H,2,8-9,12-13H2,1H3,(H,28,29)(H,31,32);2-6,9-10,14,20H,7-8,11-12H2,1H3,(H,27,28)(H,30,31)/b6-4+;5-3+.

What are the key properties of (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid?

(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid has a molecular weight of 1144.87 g/mol, XLogP of 6.20, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid;(E)-3-[4-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 167698170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).