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

C23H23Cl3N4O4S — CID 68693793

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

3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68693793) has the molecular formula C23H23Cl3N4O4S and a molecular weight of 557.89 g/mol. Its IUPAC name is 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 68693793
• Molecular Formula: C23H23Cl3N4O4S
• Molecular Weight: 557.89 g/mol
• Exact Mass: 556.05
• IUPAC Name: 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3cccc(Cl)c3)N2C1=O
• InChI: InChI=1S/C23H23Cl3N4O4S/c24-14-3-1-2-13(8-14)9-19-23(32)28(16-5-6-16)12-21-29(11-18(27)22(31)30(19)21)35(33,34)20-7-4-15(25)10-17(20)26/h1-4,7-8,10,16,18-19,21H,5-6,9,11-12,27H2
• InChIKey: ALCLVQAPKIIQGE-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.89
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68693793) is 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

What is the SMILES notation for 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The canonical SMILES for 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3cccc(Cl)c3)N2C1=O.

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

The InChIKey is ALCLVQAPKIIQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N4O4S/c24-14-3-1-2-13(8-14)9-19-23(32)28(16-5-6-16)12-21-29(11-18(27)22(31)30(19)21)35(33,34)20-7-4-15(25)10-17(20)26/h1-4,7-8,10,16,18-19,21H,5-6,9,11-12,27H2.

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

3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 557.89 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[(3-chlorophenyl)methyl]-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68693793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).