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

C25H27ClN4O4S — CID 3591971

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

2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3591971) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is 2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• PubChem CID: 3591971
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C25H27ClN4O4S/c1-16-21(23(31)34-13-12-33-2)22(30-11-4-14-35-25(30)27-16)17-5-3-6-20(15-17)29-24(32)28-19-9-7-18(26)8-10-19/h3,5-10,15,22H,4,11-14H2,1-2H3,(H2,28,29,32)
• InChIKey: BVLJJWMFBMULIA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	5.30
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 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The IUPAC name of 2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3591971) is 2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is COCCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1.

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

The InChIKey is BVLJJWMFBMULIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-16-21(23(31)34-13-12-33-2)22(30-11-4-14-35-25(30)27-16)17-5-3-6-20(15-17)29-24(32)28-19-9-7-18(26)8-10-19/h3,5-10,15,22H,4,11-14H2,1-2H3,(H2,28,29,32).

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

2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 515.04 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3591971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).