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

C27H27Cl3N4O5S — CID 68693459

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

6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68693459) has the molecular formula C27H27Cl3N4O5S and a molecular weight of 625.96 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 68693459
• Molecular Formula: C27H27Cl3N4O5S
• Molecular Weight: 625.96 g/mol
• Exact Mass: 624.08
• IUPAC Name: 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: O=C1C(Cc2cccc(Cl)c2)N2C(=O)C(N3CCOCC3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2=CN1C1CC1
• InChI: InChI=1S/C27H27Cl3N4O5S/c28-18-3-1-2-17(12-18)13-22-26(35)32(20-5-6-20)16-25-33(40(37,38)24-7-4-19(29)14-21(24)30)15-23(27(36)34(22)25)31-8-10-39-11-9-31/h1-4,7,12,14,16,20,22-23H,5-6,8-11,13,15H2
• InChIKey: PEDUHKGSSGHRHQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68693459) is 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

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

The canonical SMILES for 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is O=C1C(Cc2cccc(Cl)c2)N2C(=O)C(N3CCOCC3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2=CN1C1CC1.

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

The InChIKey is PEDUHKGSSGHRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N4O5S/c28-18-3-1-2-17(12-18)13-22-26(35)32(20-5-6-20)16-25-33(40(37,38)24-7-4-19(29)14-21(24)30)15-23(27(36)34(22)25)31-8-10-39-11-9-31/h1-4,7,12,14,16,20,22-23H,5-6,8-11,13,15H2.

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

6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 625.96 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-morpholin-4-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68693459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).