6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C27H31Cl3N4O4S — CID 68694579

About 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68694579) has the molecular formula C27H31Cl3N4O4S and a molecular weight of 614.00 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 68694579
• Molecular Formula: C27H31Cl3N4O4S
• Molecular Weight: 614.00 g/mol
• Exact Mass: 612.11
• IUPAC Name: 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: CCN(CC)C1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2=CN(C(C)C)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O
• InChI: InChI=1S/C27H31Cl3N4O4S/c1-5-31(6-2)23-15-33(39(37,38)24-12-11-20(29)14-21(24)30)25-16-32(17(3)4)26(35)22(34(25)27(23)36)13-18-7-9-19(28)10-8-18/h7-12,14,16-17,22-23H,5-6,13,15H2,1-4H3
• InChIKey: ONAMKRPEWVBMJS-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.00
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68694579) is 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

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

The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CCN(CC)C1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2=CN(C(C)C)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O.

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

The InChIKey is ONAMKRPEWVBMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl3N4O4S/c1-5-31(6-2)23-15-33(39(37,38)24-12-11-20(29)14-21(24)30)25-16-32(17(3)4)26(35)22(34(25)27(23)36)13-18-7-9-19(28)10-8-18/h7-12,14,16-17,22-23H,5-6,13,15H2,1-4H3.

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

6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 614.00 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-3-(diethylamino)-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68694579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).