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

C28H29BrF6N4O4 — CID 89290561

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESNCCCC[C@H]1C(=O)N(Cc2ccccc2Br)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C28H29BrF6N4O4/c29-21-6-2-1-5-18(21)14-37-15-23-38(10-8-24(40)39(23)22(25(37)41)7-3-4-9-36)26(42)43-16-17-11-19(27(30,31)32)13-20(12-17)28(33,34)35/h1-2,5-6,11-13,22-23H,3-4,7-10,14-16,36H2/t22-,23+/m0/s1
InChIKeyYHIINUSGAYZBIU-XZOQPEGZSA-N
MW679.46 g/mol
LogP5.52
Rot. Bonds8

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

[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 89290561) has the molecular formula C28H29BrF6N4O4 and a molecular weight of 679.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID89290561
Molecular FormulaC28H29BrF6N4O4
Molecular Weight679.46 g/mol
Exact Mass678.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESNCCCC[C@H]1C(=O)N(Cc2ccccc2Br)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C28H29BrF6N4O4/c29-21-6-2-1-5-18(21)14-37-15-23-38(10-8-24(40)39(23)22(25(37)41)7-3-4-9-36)26(42)43-16-17-11-19(27(30,31)32)13-20(12-17)28(33,34)35/h1-2,5-6,11-13,22-23H,3-4,7-10,14-16,36H2/t22-,23+/m0/s1
InChIKeyYHIINUSGAYZBIU-XZOQPEGZSA-N
XLogP5.52
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 89290561) is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is NCCCC[C@H]1C(=O)N(Cc2ccccc2Br)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is YHIINUSGAYZBIU-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H29BrF6N4O4/c29-21-6-2-1-5-18(21)14-37-15-23-38(10-8-24(40)39(23)22(25(37)41)7-3-4-9-36)26(42)43-16-17-11-19(27(30,31)32)13-20(12-17)28(33,34)35/h1-2,5-6,11-13,22-23H,3-4,7-10,14-16,36H2/t22-,23+/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 679.46 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(2-bromophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 89290561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).