2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C26H27ClN4O5S — CID 3344285

About 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3344285) has the molecular formula C26H27ClN4O5S and a molecular weight of 543.05 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• PubChem CID: 3344285
• Molecular Formula: C26H27ClN4O5S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)N2CCCSC2=N1
• InChI: InChI=1S/C26H27ClN4O5S/c1-15(2)14-36-25(33)22-16(3)28-26-30(10-5-11-37-26)23(22)17-6-4-7-19(12-17)29-24(32)18-8-9-20(27)21(13-18)31(34)35/h4,6-9,12-13,15,23H,5,10-11,14H2,1-3H3,(H,29,32)
• InChIKey: LEJDQBFPSPBDTM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The IUPAC name of 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3344285) is 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The canonical SMILES for 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)N2CCCSC2=N1.

What is the InChIKey of 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

The InChIKey is LEJDQBFPSPBDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S/c1-15(2)14-36-25(33)22-16(3)28-26-30(10-5-11-37-26)23(22)17-6-4-7-19(12-17)29-24(32)18-8-9-20(27)21(13-18)31(34)35/h4,6-9,12-13,15,23H,5,10-11,14H2,1-3H3,(H,29,32).

What are the key properties of 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?

2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 543.05 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3344285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).