1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C24H27Cl2N3O6S — CID 59735219

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59735219) has the molecular formula C24H27Cl2N3O6S and a molecular weight of 556.47 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 59735219
• Molecular Formula: C24H27Cl2N3O6S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 555.10
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CC(O)C(=O)N2C(Cc3ccc(Cl)cc3)C(=O)N(C(C)C)CC21
• InChI: InChI=1S/C24H27Cl2N3O6S/c1-14(2)27-13-22-28(36(33,34)21-11-17(26)8-9-20(21)35-3)12-19(30)24(32)29(22)18(23(27)31)10-15-4-6-16(25)7-5-15/h4-9,11,14,18-19,22,30H,10,12-13H2,1-3H3
• InChIKey: UWAVUSRTWHKZBL-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59735219) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is COc1ccc(Cl)cc1S(=O)(=O)N1CC(O)C(=O)N2C(Cc3ccc(Cl)cc3)C(=O)N(C(C)C)CC21.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The InChIKey is UWAVUSRTWHKZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O6S/c1-14(2)27-13-22-28(36(33,34)21-11-17(26)8-9-20(21)35-3)12-19(30)24(32)29(22)18(23(27)31)10-15-4-6-16(25)7-5-15/h4-9,11,14,18-19,22,30H,10,12-13H2,1-3H3.

What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 556.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-3-hydroxy-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59735219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).