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

C27H29Cl3N4O4S — CID 59134215

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

6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59134215) has the molecular formula C27H29Cl3N4O4S and a molecular weight of 611.98 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-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-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 59134215
• Molecular Formula: C27H29Cl3N4O4S
• Molecular Weight: 611.98 g/mol
• Exact Mass: 610.10
• IUPAC Name: 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: O=C1C(Cc2cccc(Cl)c2)N2C(=O)C(N3CCCC3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2CN1C1CC1
• InChI: InChI=1S/C27H29Cl3N4O4S/c28-18-5-3-4-17(12-18)13-22-26(35)32(20-7-8-20)16-25-33(39(37,38)24-9-6-19(29)14-21(24)30)15-23(27(36)34(22)25)31-10-1-2-11-31/h3-6,9,12,14,20,22-23,25H,1-2,7-8,10-11,13,15-16H2
• InChIKey: CRHMSJKFXHOCEL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.98
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-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-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59134215) is 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-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-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-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-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is O=C1C(Cc2cccc(Cl)c2)N2C(=O)C(N3CCCC3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2CN1C1CC1.

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

The InChIKey is CRHMSJKFXHOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl3N4O4S/c28-18-5-3-4-17(12-18)13-22-26(35)32(20-7-8-20)16-25-33(39(37,38)24-9-6-19(29)14-21(24)30)15-23(27(36)34(22)25)31-10-1-2-11-31/h3-6,9,12,14,20,22-23,25H,1-2,7-8,10-11,13,15-16H2.

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

6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 611.98 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59134215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).