3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C23H24Cl2F2N4O4S — CID 67338825

IUPAC3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)C(N)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C23H24Cl2F2N4O4S/c1-12(2)29-11-21-30(36(34,35)20-6-4-14(24)9-15(20)25)10-18(28)22(32)31(21)19(23(29)33)8-13-3-5-16(26)17(27)7-13/h3-7,9,12,18-19,21H,8,10-11,28H2,1-2H3
InChIKeyQRYBUFBVKZGQKB-UHFFFAOYSA-N
MW561.44 g/mol
LogP2.62
Rot. Bonds5

About 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 67338825) has the molecular formula C23H24Cl2F2N4O4S and a molecular weight of 561.44 g/mol. Its IUPAC name is 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID67338825
Molecular FormulaC23H24Cl2F2N4O4S
Molecular Weight561.44 g/mol
Exact Mass560.09
IUPAC Name3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)C(N)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C23H24Cl2F2N4O4S/c1-12(2)29-11-21-30(36(34,35)20-6-4-14(24)9-15(20)25)10-18(28)22(32)31(21)19(23(29)33)8-13-3-5-16(26)17(27)7-13/h3-7,9,12,18-19,21H,8,10-11,28H2,1-2H3
InChIKeyQRYBUFBVKZGQKB-UHFFFAOYSA-N
XLogP2.62
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 67338825) is 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)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 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1CC2N(C(=O)C(N)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is QRYBUFBVKZGQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F2N4O4S/c1-12(2)29-11-21-30(36(34,35)20-6-4-14(24)9-15(20)25)10-18(28)22(32)31(21)19(23(29)33)8-13-3-5-16(26)17(27)7-13/h3-7,9,12,18-19,21H,8,10-11,28H2,1-2H3.
What are the key properties of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 561.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4-dichlorophenyl)sulfonyl-6-[(3,4-difluorophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 67338825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).