1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C28H33Cl2FN4O4S — CID 59134046

About 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59134046) has the molecular formula C28H33Cl2FN4O4S and a molecular weight of 611.57 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 59134046
• Molecular Formula: C28H33Cl2FN4O4S
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.16
• IUPAC Name: 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: CC(C)N1CC2N(C(=O)C(N3CCCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C28H33Cl2FN4O4S/c1-18(2)33-17-26-34(40(38,39)25-11-8-20(29)15-22(25)30)16-24(32-12-4-3-5-13-32)28(37)35(26)23(27(33)36)14-19-6-9-21(31)10-7-19/h6-11,15,18,23-24,26H,3-5,12-14,16-17H2,1-2H3
• InChIKey: YQJUDMXOWGWTHV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59134046) is 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

What is the SMILES notation for 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The canonical SMILES for 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1CC2N(C(=O)C(N3CCCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)cc2)C1=O.

What is the InChIKey of 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The InChIKey is YQJUDMXOWGWTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O4S/c1-18(2)33-17-26-34(40(38,39)25-11-8-20(29)15-22(25)30)16-24(32-12-4-3-5-13-32)28(37)35(26)23(27(33)36)14-19-6-9-21(31)10-7-19/h6-11,15,18,23-24,26H,3-5,12-14,16-17H2,1-2H3.

What are the key properties of 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 611.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59134046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).