1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C28H29Cl2F3N4O4S — CID 68693839

About 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 68693839) has the molecular formula C28H29Cl2F3N4O4S and a molecular weight of 645.53 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 68693839
• Molecular Formula: C28H29Cl2F3N4O4S
• Molecular Weight: 645.53 g/mol
• Exact Mass: 644.12
• IUPAC Name: 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: CC(C)N1C=C2N(C(=O)C(N3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(C(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C28H29Cl2F3N4O4S/c1-17(2)35-16-25-36(42(40,41)24-10-9-20(29)14-21(24)30)15-23(34-11-3-4-12-34)27(39)37(25)22(26(35)38)13-18-5-7-19(8-6-18)28(31,32)33/h5-10,14,16-17,22-23H,3-4,11-13,15H2,1-2H3
• InChIKey: ZCCHEWQDFNTUKZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The IUPAC name of 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 68693839) is 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

What is the SMILES notation for 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The canonical SMILES for 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1C=C2N(C(=O)C(N3CCCC3)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2ccc(C(F)(F)F)cc2)C1=O.

What is the InChIKey of 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The InChIKey is ZCCHEWQDFNTUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2F3N4O4S/c1-17(2)35-16-25-36(42(40,41)24-10-9-20(29)14-21(24)30)15-23(34-11-3-4-12-34)27(39)37(25)22(26(35)38)13-18-5-7-19(8-6-18)28(31,32)33/h5-10,14,16-17,22-23H,3-4,11-13,15H2,1-2H3.

What are the key properties of 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 645.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-3-pyrrolidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 68693839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).