ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C24H28FN5O5S — CID 123779684

About ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 123779684) has the molecular formula C24H28FN5O5S and a molecular weight of 517.58 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 123779684
• Molecular Formula: C24H28FN5O5S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.18
• IUPAC Name: ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCOCC2C(=O)NOC)NC(c2nccs2)=NC1c1ccc(F)cc1C
• InChI: InChI=1S/C24H28FN5O5S/c1-4-35-24(32)19-17(12-30-8-9-34-13-18(30)22(31)29-33-3)27-21(23-26-7-10-36-23)28-20(19)16-6-5-15(25)11-14(16)2/h5-7,10-11,18,20H,4,8-9,12-13H2,1-3H3,(H,27,28)(H,29,31)
• InChIKey: ZCBZRIOJIJXART-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 114.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 123779684) is ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOCC2C(=O)NOC)NC(c2nccs2)=NC1c1ccc(F)cc1C.

What is the InChIKey of ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is ZCBZRIOJIJXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5S/c1-4-35-24(32)19-17(12-30-8-9-34-13-18(30)22(31)29-33-3)27-21(23-26-7-10-36-23)28-20(19)16-6-5-15(25)11-14(16)2/h5-7,10-11,18,20H,4,8-9,12-13H2,1-3H3,(H,27,28)(H,29,31).

What are the key properties of ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 123779684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).