2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C28H34N4O4S — CID 3591754

About 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3591754) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• PubChem CID: 3591754
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SCCCN2C1c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C28H34N4O4S/c1-18(2)20-6-10-22(11-7-20)30-27(34)31-23-12-8-21(9-13-23)25-24(26(33)36-16-15-35-4)19(3)29-28-32(25)14-5-17-37-28/h6-13,18,25H,5,14-17H2,1-4H3,(H2,30,31,34)
• InChIKey: GZIBFMRDFDFRDW-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The IUPAC name of 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3591754) is 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

What is the SMILES notation for 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The canonical SMILES for 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is COCCOC(=O)C1=C(C)N=C2SCCCN2C1c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The InChIKey is GZIBFMRDFDFRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-18(2)20-6-10-22(11-7-20)30-27(34)31-23-12-8-21(9-13-23)25-24(26(33)36-16-15-35-4)19(3)29-28-32(25)14-5-17-37-28/h6-13,18,25H,5,14-17H2,1-4H3,(H2,30,31,34).

What are the key properties of 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3591754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).