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

C23H25Cl3N4O4S — CID 59134252

IUPAC3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-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(Cl)cc2)C1=O
InChIInChI=1S/C23H25Cl3N4O4S/c1-13(2)28-12-21-29(35(33,34)20-8-7-16(25)10-17(20)26)11-18(27)22(31)30(21)19(23(28)32)9-14-3-5-15(24)6-4-14/h3-8,10,13,18-19,21H,9,11-12,27H2,1-2H3
InChIKeyZUWQBEFIRKTVHB-UHFFFAOYSA-N
MW559.90 g/mol
LogP2.99
Rot. Bonds5

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

3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59134252) has the molecular formula C23H25Cl3N4O4S and a molecular weight of 559.90 g/mol. Its IUPAC name is 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID59134252
Molecular FormulaC23H25Cl3N4O4S
Molecular Weight559.90 g/mol
Exact Mass558.07
IUPAC Name3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-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(Cl)cc2)C1=O
InChIInChI=1S/C23H25Cl3N4O4S/c1-13(2)28-12-21-29(35(33,34)20-8-7-16(25)10-17(20)26)11-18(27)22(31)30(21)19(23(28)32)9-14-3-5-15(24)6-4-14/h3-8,10,13,18-19,21H,9,11-12,27H2,1-2H3
InChIKeyZUWQBEFIRKTVHB-UHFFFAOYSA-N
XLogP2.99
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.90
LogP ≤ 52.99
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-propan-2-yl-3,6,9,9a-tetrahydro-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-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59134252) is 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-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-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-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-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(Cl)cc2)C1=O.
What is the InChIKey of 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is ZUWQBEFIRKTVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N4O4S/c1-13(2)28-12-21-29(35(33,34)20-8-7-16(25)10-17(20)26)11-18(27)22(31)30(21)19(23(28)32)9-14-3-5-15(24)6-4-14/h3-8,10,13,18-19,21H,9,11-12,27H2,1-2H3.
What are the key properties of 3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
3-amino-6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 559.90 g/mol, XLogP of 2.99, 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-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59134252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).