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

C25H29Br2N3O4S — CID 59735200

IUPAC1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCC(=O)N2C(Cc3ccc(Br)cc3)C(=O)N(C(C)C)CC21
InChIInChI=1S/C25H29Br2N3O4S/c1-4-18-14-20(27)9-10-22(18)35(33,34)29-12-11-24(31)30-21(13-17-5-7-19(26)8-6-17)25(32)28(16(2)3)15-23(29)30/h5-10,14,16,21,23H,4,11-13,15H2,1-3H3
InChIKeyOXALWCDCAQLILS-UHFFFAOYSA-N
MW627.40 g/mol
LogP4.18
Rot. Bonds6

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

1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59735200) has the molecular formula C25H29Br2N3O4S and a molecular weight of 627.40 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID59735200
Molecular FormulaC25H29Br2N3O4S
Molecular Weight627.40 g/mol
Exact Mass625.02
IUPAC Name1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCC(=O)N2C(Cc3ccc(Br)cc3)C(=O)N(C(C)C)CC21
InChIInChI=1S/C25H29Br2N3O4S/c1-4-18-14-20(27)9-10-22(18)35(33,34)29-12-11-24(31)30-21(13-17-5-7-19(26)8-6-17)25(32)28(16(2)3)15-23(29)30/h5-10,14,16,21,23H,4,11-13,15H2,1-3H3
InChIKeyOXALWCDCAQLILS-UHFFFAOYSA-N
XLogP4.18
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59735200) is 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)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-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CCc1cc(Br)ccc1S(=O)(=O)N1CCC(=O)N2C(Cc3ccc(Br)cc3)C(=O)N(C(C)C)CC21.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is OXALWCDCAQLILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Br2N3O4S/c1-4-18-14-20(27)9-10-22(18)35(33,34)29-12-11-24(31)30-21(13-17-5-7-19(26)8-6-17)25(32)28(16(2)3)15-23(29)30/h5-10,14,16,21,23H,4,11-13,15H2,1-3H3.
What are the key properties of 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 627.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)sulfonyl-6-[(4-bromophenyl)methyl]-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59735200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).