ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C30H37N3O3S — CID 5010615

About ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5010615) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• PubChem CID: 5010615
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• SMILES: CCCCCCCC(=O)Nc1ccc(C2C(C(=O)OCC)=C(c3ccccc3)N=C3SCCCN32)cc1
• InChI: InChI=1S/C30H37N3O3S/c1-3-5-6-7-11-15-25(34)31-24-18-16-23(17-19-24)28-26(29(35)36-4-2)27(22-13-9-8-10-14-22)32-30-33(28)20-12-21-37-30/h8-10,13-14,16-19,28H,3-7,11-12,15,20-21H2,1-2H3,(H,31,34)
• InChIKey: XHAHNJURCFTPRZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The IUPAC name of ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5010615) is ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

What is the SMILES notation for ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The canonical SMILES for ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCCCCCCC(=O)Nc1ccc(C2C(C(=O)OCC)=C(c3ccccc3)N=C3SCCCN32)cc1.

What is the InChIKey of ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The InChIKey is XHAHNJURCFTPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-3-5-6-7-11-15-25(34)31-24-18-16-23(17-19-24)28-26(29(35)36-4-2)27(22-13-9-8-10-14-22)32-30-33(28)20-12-21-37-30/h8-10,13-14,16-19,28H,3-7,11-12,15,20-21H2,1-2H3,(H,31,34).

What are the key properties of ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 519.71 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 5010615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).