4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine

C32H38N8O3S — CID 68816760

About 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine

4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine (PubChem CID 68816760) has the molecular formula C32H38N8O3S and a molecular weight of 614.78 g/mol. Its IUPAC name is 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine.

Molecular Properties

• Compound Name: 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
• PubChem CID: 68816760
• Molecular Formula: C32H38N8O3S
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.28
• IUPAC Name: 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
• SMILES: CCc1cccc(CC)c1-c1nc(C)c(CN2CCOc3ccc(S(C)(=O)=O)nc32)c(N2CCN(c3ncccn3)CC2)n1
• InChI: InChI=1S/C32H38N8O3S/c1-5-23-9-7-10-24(6-2)28(23)29-35-22(3)25(21-40-19-20-43-26-11-12-27(36-31(26)40)44(4,41)42)30(37-29)38-15-17-39(18-16-38)32-33-13-8-14-34-32/h7-14H,5-6,15-21H2,1-4H3
• InChIKey: BONRIQPHMDGUFU-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 117.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine?

The IUPAC name of 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine (CID 68816760) is 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine.

What is the SMILES notation for 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine?

The canonical SMILES for 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine is CCc1cccc(CC)c1-c1nc(C)c(CN2CCOc3ccc(S(C)(=O)=O)nc32)c(N2CCN(c3ncccn3)CC2)n1.

What is the InChIKey of 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine?

The InChIKey is BONRIQPHMDGUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3S/c1-5-23-9-7-10-24(6-2)28(23)29-35-22(3)25(21-40-19-20-43-26-11-12-27(36-31(26)40)44(4,41)42)30(37-29)38-15-17-39(18-16-38)32-33-13-8-14-34-32/h7-14H,5-6,15-21H2,1-4H3.

What are the key properties of 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine?

4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine has a molecular weight of 614.78 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2,6-diethylphenyl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methyl]-6-methylsulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 68816760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).