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

C24H27ClFN3O5S — CID 59735195

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59735195) has the molecular formula C24H27ClFN3O5S and a molecular weight of 524.01 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 59735195
• Molecular Formula: C24H27ClFN3O5S
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CCC(=O)N2C(Cc3ccc(F)cc3)C(=O)N(C(C)C)CC21
• InChI: InChI=1S/C24H27ClFN3O5S/c1-15(2)27-14-22-28(35(32,33)21-13-17(25)6-9-20(21)34-3)11-10-23(30)29(22)19(24(27)31)12-16-4-7-18(26)8-5-16/h4-9,13,15,19,22H,10-12,14H2,1-3H3
• InChIKey: MEKCIIBPSGUAJR-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59735195) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is COc1ccc(Cl)cc1S(=O)(=O)N1CCC(=O)N2C(Cc3ccc(F)cc3)C(=O)N(C(C)C)CC21.

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

The InChIKey is MEKCIIBPSGUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O5S/c1-15(2)27-14-22-28(35(32,33)21-13-17(25)6-9-20(21)34-3)11-10-23(30)29(22)19(24(27)31)12-16-4-7-18(26)8-5-16/h4-9,13,15,19,22H,10-12,14H2,1-3H3.

What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 524.01 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59735195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).