6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C28H34N4O3S — CID 3254434

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

6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 3254434) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
• PubChem CID: 3254434
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
• SMILES: CCCCOc1ccc(C(=O)Nc2ccc(C3C(C(=O)N(C)C)=C(C)N=C4SCCCN43)cc2)cc1
• InChI: InChI=1S/C28H34N4O3S/c1-5-6-17-35-23-14-10-21(11-15-23)26(33)30-22-12-8-20(9-13-22)25-24(27(34)31(3)4)19(2)29-28-32(25)16-7-18-36-28/h8-15,25H,5-7,16-18H2,1-4H3,(H,30,33)
• InChIKey: ODBLLCJKXVYFEX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.33
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 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

The IUPAC name of 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 3254434) is 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

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

The canonical SMILES for 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CCCCOc1ccc(C(=O)Nc2ccc(C3C(C(=O)N(C)C)=C(C)N=C4SCCCN43)cc2)cc1.

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

The InChIKey is ODBLLCJKXVYFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-5-6-17-35-23-14-10-21(11-15-23)26(33)30-22-12-8-20(9-13-22)25-24(27(34)31(3)4)19(2)29-28-32(25)16-7-18-36-28/h8-15,25H,5-7,16-18H2,1-4H3,(H,30,33).

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

6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 3254434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).