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

C25H26Cl2N4O4S — CID 3414435

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

2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3414435) has the molecular formula C25H26Cl2N4O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is 2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• PubChem CID: 3414435
• Molecular Formula: C25H26Cl2N4O4S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SCCCN2C1c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H26Cl2N4O4S/c1-15-21(23(32)35-12-11-34-2)22(31-10-3-13-36-25(31)28-15)16-4-6-17(7-5-16)29-24(33)30-18-8-9-19(26)20(27)14-18/h4-9,14,22H,3,10-13H2,1-2H3,(H2,29,30,33)
• InChIKey: ABSKLCOOEXHOTG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	5.95
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-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The IUPAC name of 2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3414435) is 2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)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-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is COCCOC(=O)C1=C(C)N=C2SCCCN2C1c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is ABSKLCOOEXHOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4S/c1-15-21(23(32)35-12-11-34-2)22(31-10-3-13-36-25(31)28-15)16-4-6-17(7-5-16)29-24(33)30-18-8-9-19(26)20(27)14-18/h4-9,14,22H,3,10-13H2,1-2H3,(H2,29,30,33).

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

2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 549.48 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3414435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).