6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C27H32N4O2S — CID 3559928

About 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 3559928) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
• PubChem CID: 3559928
• Molecular Formula: C27H32N4O2S
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.22
• IUPAC Name: 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
• SMILES: CCCCCC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1
• InChI: InChI=1S/C27H32N4O2S/c1-3-4-6-12-23(32)29-22-15-13-20(14-16-22)25-24(26(33)30-21-10-7-5-8-11-21)19(2)28-27-31(25)17-9-18-34-27/h5,7-8,10-11,13-16,25H,3-4,6,9,12,17-18H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: QUDCMWDNUQRXEW-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

The IUPAC name of 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 3559928) is 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

What is the SMILES notation for 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

The canonical SMILES for 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CCCCCC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1.

What is the InChIKey of 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

The InChIKey is QUDCMWDNUQRXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-3-4-6-12-23(32)29-22-15-13-20(14-16-22)25-24(26(33)30-21-10-7-5-8-11-21)19(2)28-27-31(25)17-9-18-34-27/h5,7-8,10-11,13-16,25H,3-4,6,9,12,17-18H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 3559928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).