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

C23H23Cl2FN4O4S — CID 68692600

IUPAC3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESNC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C23H23Cl2FN4O4S/c24-14-3-8-20(17(25)10-14)35(33,34)29-11-18(27)22(31)30-19(9-13-1-4-15(26)5-2-13)23(32)28(12-21(29)30)16-6-7-16/h1-5,8,10,16,18-19,21H,6-7,9,11-12,27H2
InChIKeyPDBGLQIJBVMAEC-UHFFFAOYSA-N
MW541.43 g/mol
LogP2.23
Rot. Bonds5

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

3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68692600) has the molecular formula C23H23Cl2FN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID68692600
Molecular FormulaC23H23Cl2FN4O4S
Molecular Weight541.43 g/mol
Exact Mass540.08
IUPAC Name3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESNC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C23H23Cl2FN4O4S/c24-14-3-8-20(17(25)10-14)35(33,34)29-11-18(27)22(31)30-19(9-13-1-4-15(26)5-2-13)23(32)28(12-21(29)30)16-6-7-16/h1-5,8,10,16,18-19,21H,6-7,9,11-12,27H2
InChIKeyPDBGLQIJBVMAEC-UHFFFAOYSA-N
XLogP2.23
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68692600) is 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is NC1CN(S(=O)(=O)c2ccc(Cl)cc2Cl)C2CN(C3CC3)C(=O)C(Cc3ccc(F)cc3)N2C1=O.
What is the InChIKey of 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is PDBGLQIJBVMAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O4S/c24-14-3-8-20(17(25)10-14)35(33,34)29-11-18(27)22(31)30-19(9-13-1-4-15(26)5-2-13)23(32)28(12-21(29)30)16-6-7-16/h1-5,8,10,16,18-19,21H,6-7,9,11-12,27H2.
What are the key properties of 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 541.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-cyclopropyl-1-(2,4-dichlorophenyl)sulfonyl-6-[(4-fluorophenyl)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68692600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).