2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid

C96H104Br2Cl2F4N16O24S4 — CID 167660017

About 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid

2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid (PubChem CID 167660017) has the molecular formula C96H104Br2Cl2F4N16O24S4 and a molecular weight of 2300.95 g/mol. Its IUPAC name is 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid
• PubChem CID: 167660017
• Molecular Formula: C96H104Br2Cl2F4N16O24S4
• Molecular Weight: 2300.95 g/mol
• Exact Mass: 2296.40
• IUPAC Name: 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CCOC(COCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CCOC(COCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCOCC2COCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CCOCC2COCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/2C24H26BrFN4O6S.2C24H26ClFN4O6S/c1-2-36-24(33)20-18(10-30-6-7-34-11-15(30)12-35-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25;1-2-35-24(33)20-18(11-30-6-7-36-15(10-30)12-34-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25;1-2-36-24(33)20-18(10-30-6-7-34-11-15(30)12-35-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25;1-2-35-24(33)20-18(11-30-6-7-36-15(10-30)12-34-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25/h4*3-5,8-9,15,21H,2,6-7,10-13H2,1H3,(H,28,29)(H,31,32)
• InChIKey: RUVCRPZLTVNOTQ-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 490.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2300.95
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid (CID 167660017) is 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid.

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

The canonical SMILES for 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid is CCOC(=O)C1=C(CN2CCOC(COCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CCOC(COCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCOCC2COCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CCOCC2COCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

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

The InChIKey is RUVCRPZLTVNOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26BrFN4O6S.2C24H26ClFN4O6S/c1-2-36-24(33)20-18(10-30-6-7-34-11-15(30)12-35-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25;1-2-35-24(33)20-18(11-30-6-7-36-15(10-30)12-34-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25;1-2-36-24(33)20-18(10-30-6-7-34-11-15(30)12-35-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25;1-2-35-24(33)20-18(11-30-6-7-36-15(10-30)12-34-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25/h4*3-5,8-9,15,21H,2,6-7,10-13H2,1H3,(H,28,29)(H,31,32).

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

2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid has a molecular weight of 2300.95 g/mol, XLogP of 10.80, 40 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid is sourced from PubChem (CID 167660017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).