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

C28H29Cl2FN4O4S — CID 68698421

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

8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68698421) has the molecular formula C28H29Cl2FN4O4S and a molecular weight of 607.54 g/mol. Its IUPAC name is 8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 68698421
• Molecular Formula: C28H29Cl2FN4O4S
• Molecular Weight: 607.54 g/mol
• Exact Mass: 606.13
• IUPAC Name: 8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: O=C1C(Cc2ccc(F)cc2)N2C(=O)C(N3CCCCC3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2=CN1C1CC1
• InChI: InChI=1S/C28H29Cl2FN4O4S/c29-19-6-11-25(22(30)15-19)40(38,39)34-16-24(32-12-2-1-3-13-32)28(37)35-23(14-18-4-7-20(31)8-5-18)27(36)33(17-26(34)35)21-9-10-21/h4-8,11,15,17,21,23-24H,1-3,9-10,12-14,16H2
• InChIKey: QUUFMVCTNKKWIU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68698421) is 8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

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

The canonical SMILES for 8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is O=C1C(Cc2ccc(F)cc2)N2C(=O)C(N3CCCCC3)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2=CN1C1CC1.

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

The InChIKey is QUUFMVCTNKKWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O4S/c29-19-6-11-25(22(30)15-19)40(38,39)34-16-24(32-12-2-1-3-13-32)28(37)35-23(14-18-4-7-20(31)8-5-18)27(36)33(17-26(34)35)21-9-10-21/h4-8,11,15,17,21,23-24H,1-3,9-10,12-14,16H2.

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

8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 607.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3-piperidin-1-yl-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68698421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).