tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate

C27H27Cl3N6O3S — CID 138521459

About tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 138521459) has the molecular formula C27H27Cl3N6O3S and a molecular weight of 621.98 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 138521459
• Molecular Formula: C27H27Cl3N6O3S
• Molecular Weight: 621.98 g/mol
• Exact Mass: 620.09
• IUPAC Name: tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1
• InChI: InChI=1S/C27H27Cl3N6O3S/c1-27(2,3)39-26(38)35-11-9-34(10-12-35)21-8-7-16(13-20(21)30)32-25-31-14-17-23(33-25)40-15-36(24(17)37)22-18(28)5-4-6-19(22)29/h4-8,13-14H,9-12,15H2,1-3H3,(H,31,32,33)
• InChIKey: RQFQPBQOEMVEMD-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.98
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate (CID 138521459) is tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2Cl)CC1.

What is the InChIKey of tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is RQFQPBQOEMVEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N6O3S/c1-27(2,3)39-26(38)35-11-9-34(10-12-35)21-8-7-16(13-20(21)30)32-25-31-14-17-23(33-25)40-15-36(24(17)37)22-18(28)5-4-6-19(22)29/h4-8,13-14H,9-12,15H2,1-3H3,(H,31,32,33).

What are the key properties of tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 621.98 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 138521459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).