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

C22H18Cl3F3N4O4S — CID 87541446

IUPAC3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESNC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2=CN(CC(F)(F)F)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C22H18Cl3F3N4O4S/c23-13-3-1-12(2-4-13)7-17-21(34)30(11-22(26,27)28)10-19-31(9-16(29)20(33)32(17)19)37(35,36)18-6-5-14(24)8-15(18)25/h1-6,8,10,16-17H,7,9,11,29H2
InChIKeyGFPRGLNWBFACBB-UHFFFAOYSA-N
MW597.83 g/mol
LogP3.62
Rot. Bonds5

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

3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 87541446) has the molecular formula C22H18Cl3F3N4O4S and a molecular weight of 597.83 g/mol. Its IUPAC name is 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID87541446
Molecular FormulaC22H18Cl3F3N4O4S
Molecular Weight597.83 g/mol
Exact Mass596.01
IUPAC Name3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESNC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2=CN(CC(F)(F)F)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C22H18Cl3F3N4O4S/c23-13-3-1-12(2-4-13)7-17-21(34)30(11-22(26,27)28)10-19-31(9-16(29)20(33)32(17)19)37(35,36)18-6-5-14(24)8-15(18)25/h1-6,8,10,16-17H,7,9,11,29H2
InChIKeyGFPRGLNWBFACBB-UHFFFAOYSA-N
XLogP3.62
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 87541446) is 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2=CN(CC(F)(F)F)C(=O)C(Cc3ccc(Cl)cc3)N2C1=O.
What is the InChIKey of 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is GFPRGLNWBFACBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N4O4S/c23-13-3-1-12(2-4-13)7-17-21(34)30(11-22(26,27)28)10-19-31(9-16(29)20(33)32(17)19)37(35,36)18-6-5-14(24)8-15(18)25/h1-6,8,10,16-17H,7,9,11,29H2.
What are the key properties of 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 597.83 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 87541446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).