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

C25H29Cl2N5O6S — CID 59133976

IUPAC1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)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(C)C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H29Cl2N5O6S/c1-15(2)29-14-23-30(39(37,38)22-10-7-17(26)12-19(22)27)13-21(28(3)4)25(34)31(23)20(24(29)33)11-16-5-8-18(9-6-16)32(35)36/h5-10,12,15,20-21,23H,11,13-14H2,1-4H3
InChIKeyUDCVCQGBIOZIDQ-UHFFFAOYSA-N
MW598.51 g/mol
LogP2.85
Rot. Bonds7

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

1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59133976) has the molecular formula C25H29Cl2N5O6S and a molecular weight of 598.51 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID59133976
Molecular FormulaC25H29Cl2N5O6S
Molecular Weight598.51 g/mol
Exact Mass597.12
IUPAC Name1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)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(C)C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H29Cl2N5O6S/c1-15(2)29-14-23-30(39(37,38)22-10-7-17(26)12-19(22)27)13-21(28(3)4)25(34)31(23)20(24(29)33)11-16-5-8-18(9-6-16)32(35)36/h5-10,12,15,20-21,23H,11,13-14H2,1-4H3
InChIKeyUDCVCQGBIOZIDQ-UHFFFAOYSA-N
XLogP2.85
TPSA124.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59133976) is 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)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-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)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(C)C)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is UDCVCQGBIOZIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O6S/c1-15(2)29-14-23-30(39(37,38)22-10-7-17(26)12-19(22)27)13-21(28(3)4)25(34)31(23)20(24(29)33)11-16-5-8-18(9-6-16)32(35)36/h5-10,12,15,20-21,23H,11,13-14H2,1-4H3.
What are the key properties of 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 598.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)sulfonyl-3-(dimethylamino)-6-[(4-nitrophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59133976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).