6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C28H32ClFN4O6S — CID 68696099

About 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68696099) has the molecular formula C28H32ClFN4O6S and a molecular weight of 607.10 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 68696099
• Molecular Formula: C28H32ClFN4O6S
• Molecular Weight: 607.10 g/mol
• Exact Mass: 606.17
• IUPAC Name: 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: COc1ccc(F)cc1S(=O)(=O)N1CC(N2CCOCC2)C(=O)N2C1=CN(C(C)C)C(=O)C2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H32ClFN4O6S/c1-18(2)32-17-26-33(41(37,38)25-15-21(30)8-9-24(25)39-3)16-23(31-10-12-40-13-11-31)28(36)34(26)22(27(32)35)14-19-4-6-20(29)7-5-19/h4-9,15,17-18,22-23H,10-14,16H2,1-3H3
• InChIKey: BAMPIYCZCGREIB-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 99.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.10
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68696099) is 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

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

The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is COc1ccc(F)cc1S(=O)(=O)N1CC(N2CCOCC2)C(=O)N2C1=CN(C(C)C)C(=O)C2Cc1ccc(Cl)cc1.

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

The InChIKey is BAMPIYCZCGREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O6S/c1-18(2)32-17-26-33(41(37,38)25-15-21(30)8-9-24(25)39-3)16-23(31-10-12-40-13-11-31)28(36)34(26)22(27(32)35)14-19-4-6-20(29)7-5-19/h4-9,15,17-18,22-23H,10-14,16H2,1-3H3.

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

6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 607.10 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-morpholin-4-yl-8-propan-2-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68696099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).