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

C27H31Cl3N4O4S — CID 59134117

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

6-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59134117) has the molecular formula C27H31Cl3N4O4S and a molecular weight of 614.00 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-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]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 59134117
• Molecular Formula: C27H31Cl3N4O4S
• Molecular Weight: 614.00 g/mol
• Exact Mass: 612.11
• IUPAC Name: 6-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: CC(C)N1CC2N(C(=O)C(N3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccc(Cl)c2)C1=O
• InChI: InChI=1S/C27H31Cl3N4O4S/c1-17(2)32-16-25-33(39(37,38)24-9-8-20(29)14-21(24)30)15-23(31-10-3-4-11-31)27(36)34(25)22(26(32)35)13-18-6-5-7-19(28)12-18/h5-9,12,14,17,22-23,25H,3-4,10-11,13,15-16H2,1-2H3
• InChIKey: QIACHPCLYFHGOC-UHFFFAOYSA-N
• XLogP: 4.13
• 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	614.00
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-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]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59134117) is 6-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-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]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-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]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1CC2N(C(=O)C(N3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccc(Cl)c2)C1=O.

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

The InChIKey is QIACHPCLYFHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl3N4O4S/c1-17(2)32-16-25-33(39(37,38)24-9-8-20(29)14-21(24)30)15-23(31-10-3-4-11-31)27(36)34(25)22(26(32)35)13-18-6-5-7-19(28)12-18/h5-9,12,14,17,22-23,25H,3-4,10-11,13,15-16H2,1-2H3.

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

6-[(3-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 614.00 g/mol, XLogP of 4.13, 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]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59134117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).