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

C27H28Cl4N4O4S — CID 68695452

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

6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68695452) has the molecular formula C27H28Cl4N4O4S and a molecular weight of 646.42 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 68695452
• Molecular Formula: C27H28Cl4N4O4S
• Molecular Weight: 646.42 g/mol
• Exact Mass: 644.06
• IUPAC Name: 6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: CC(C)N1C=C2N(C(=O)C(N3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)c(Cl)c2)C1=O
• InChI: InChI=1S/C27H28Cl4N4O4S/c1-16(2)33-15-25-34(40(38,39)24-8-6-18(28)13-21(24)31)14-23(32-9-3-4-10-32)27(37)35(25)22(26(33)36)12-17-5-7-19(29)20(30)11-17/h5-8,11,13,15-16,22-23H,3-4,9-10,12,14H2,1-2H3
• InChIKey: JMSGLHDEZPQANK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68695452) is 6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

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

The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1C=C2N(C(=O)C(N3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)c(Cl)c2)C1=O.

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

The InChIKey is JMSGLHDEZPQANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl4N4O4S/c1-16(2)33-15-25-34(40(38,39)24-8-6-18(28)13-21(24)31)14-23(32-9-3-4-10-32)27(37)35(25)22(26(33)36)12-17-5-7-19(29)20(30)11-17/h5-8,11,13,15-16,22-23H,3-4,9-10,12,14H2,1-2H3.

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

6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 646.42 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,4-dichlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68695452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).