2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate

C28H32Cl2N4O7S — CID 90044007

About 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate

2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate (PubChem CID 90044007) has the molecular formula C28H32Cl2N4O7S and a molecular weight of 639.56 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate
• PubChem CID: 90044007
• Molecular Formula: C28H32Cl2N4O7S
• Molecular Weight: 639.56 g/mol
• Exact Mass: 638.14
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCOCC2C(=O)OCOC(=O)C(C)(C)C)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H32Cl2N4O7S/c1-5-39-26(36)21-19(13-34-9-10-38-14-20(34)25(35)40-15-41-27(37)28(2,3)4)32-23(24-31-8-11-42-24)33-22(21)17-7-6-16(29)12-18(17)30/h6-8,11-12,20,22H,5,9-10,13-15H2,1-4H3,(H,32,33)
• InChIKey: FQSJWPSVNHCNAG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 128.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate (CID 90044007) is 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate is CCOC(=O)C1=C(CN2CCOCC2C(=O)OCOC(=O)C(C)(C)C)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate?

The InChIKey is FQSJWPSVNHCNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O7S/c1-5-39-26(36)21-19(13-34-9-10-38-14-20(34)25(35)40-15-41-27(37)28(2,3)4)32-23(24-31-8-11-42-24)33-22(21)17-7-6-16(29)12-18(17)30/h6-8,11-12,20,22H,5,9-10,13-15H2,1-4H3,(H,32,33).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate?

2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate has a molecular weight of 639.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylate is sourced from PubChem (CID 90044007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).