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

C27H27Cl3N4O4S — CID 12991425

IUPAC6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)C(n3cccc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H27Cl3N4O4S/c1-17(2)32-16-25-33(39(37,38)24-10-9-20(29)14-21(24)30)15-23(31-11-3-4-12-31)27(36)34(25)22(26(32)35)13-18-5-7-19(28)8-6-18/h3-12,14,17,22-23,25H,13,15-16H2,1-2H3
InChIKeyCBRSRFNDLOUKHP-UHFFFAOYSA-N
MW609.96 g/mol
LogP4.71
Rot. Bonds6

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

6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 12991425) has the molecular formula C27H27Cl3N4O4S and a molecular weight of 609.96 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID12991425
Molecular FormulaC27H27Cl3N4O4S
Molecular Weight609.96 g/mol
Exact Mass608.08
IUPAC Name6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)C(n3cccc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H27Cl3N4O4S/c1-17(2)32-16-25-33(39(37,38)24-10-9-20(29)14-21(24)30)15-23(31-11-3-4-12-31)27(36)34(25)22(26(32)35)13-18-5-7-19(28)8-6-18/h3-12,14,17,22-23,25H,13,15-16H2,1-2H3
InChIKeyCBRSRFNDLOUKHP-UHFFFAOYSA-N
XLogP4.71
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.96
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 12991425) is 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1CC2N(C(=O)C(n3cccc3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is CBRSRFNDLOUKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N4O4S/c1-17(2)32-16-25-33(39(37,38)24-10-9-20(29)14-21(24)30)15-23(31-11-3-4-12-31)27(36)34(25)22(26(32)35)13-18-5-7-19(28)8-6-18/h3-12,14,17,22-23,25H,13,15-16H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 609.96 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrol-1-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 12991425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).