1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea

C25H26Cl2N8O2S — CID 138530606

About 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea

1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea (PubChem CID 138530606) has the molecular formula C25H26Cl2N8O2S and a molecular weight of 573.51 g/mol. Its IUPAC name is 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea
• PubChem CID: 138530606
• Molecular Formula: C25H26Cl2N8O2S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 572.13
• IUPAC Name: 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea
• SMILES: CNC(=O)NCc1cc(Nc2ncc3c(n2)SCN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCNCC1
• InChI: InChI=1S/C25H26Cl2N8O2S/c1-28-25(37)31-12-15-11-16(5-6-20(15)34-9-7-29-8-10-34)32-24-30-13-17-22(33-24)38-14-35(23(17)36)21-18(26)3-2-4-19(21)27/h2-6,11,13,29H,7-10,12,14H2,1H3,(H2,28,31,37)(H,30,32,33)
• InChIKey: ITEIFMIKYABLJZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 114.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
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 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea?

The IUPAC name of 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea (CID 138530606) is 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea.

What is the SMILES notation for 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea?

The canonical SMILES for 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea is CNC(=O)NCc1cc(Nc2ncc3c(n2)SCN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCNCC1.

What is the InChIKey of 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea?

The InChIKey is ITEIFMIKYABLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N8O2S/c1-28-25(37)31-12-15-11-16(5-6-20(15)34-9-7-29-8-10-34)32-24-30-13-17-22(33-24)38-14-35(23(17)36)21-18(26)3-2-4-19(21)27/h2-6,11,13,29H,7-10,12,14H2,1H3,(H2,28,31,37)(H,30,32,33).

What are the key properties of 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea?

1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea has a molecular weight of 573.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]-3-methylurea is sourced from PubChem (CID 138530606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).