[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C28H32F4N4O4 — CID 59678965

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccc(F)cc2)C(=O)[C@@H]3CCN(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F4N4O4/c1-18-12-20(14-21(13-18)28(30,31)32)17-40-27(39)35-11-9-25(37)36-23(8-10-33(2)3)26(38)34(16-24(35)36)15-19-4-6-22(29)7-5-19/h4-7,12-14,23-24H,8-11,15-17H2,1-3H3/t23-,24+/m0/s1
InChIKeyZIOURILKYSYVMW-BJKOFHAPSA-N
MW564.58 g/mol
LogP4.01
Rot. Bonds7

About [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59678965) has the molecular formula C28H32F4N4O4 and a molecular weight of 564.58 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID59678965
Molecular FormulaC28H32F4N4O4
Molecular Weight564.58 g/mol
Exact Mass564.24
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccc(F)cc2)C(=O)[C@@H]3CCN(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F4N4O4/c1-18-12-20(14-21(13-18)28(30,31)32)17-40-27(39)35-11-9-25(37)36-23(8-10-33(2)3)26(38)34(16-24(35)36)15-19-4-6-22(29)7-5-19/h4-7,12-14,23-24H,8-11,15-17H2,1-3H3/t23-,24+/m0/s1
InChIKeyZIOURILKYSYVMW-BJKOFHAPSA-N
XLogP4.01
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[3-(dimethylamino)propyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679149
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290504
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-bromoethyl)-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679185
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-[(4-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679077
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679022
2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
CID 59679075
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methylaziridin-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679088
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678970
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(3-aminopropyl)-8-[(4-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290414
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10256986
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290541

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59678965) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccc(F)cc2)C(=O)[C@@H]3CCN(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is ZIOURILKYSYVMW-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H32F4N4O4/c1-18-12-20(14-21(13-18)28(30,31)32)17-40-27(39)35-11-9-25(37)36-23(8-10-33(2)3)26(38)34(16-24(35)36)15-19-4-6-22(29)7-5-19/h4-7,12-14,23-24H,8-11,15-17H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 564.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59678965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).