2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C28H34F2N4O4 — CID 59678998

IUPAC2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1ccccc1CCOC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3cc(F)ccc3F)C[C@H]12
InChIInChI=1S/C28H34F2N4O4/c1-19-6-2-3-7-20(19)12-15-38-28(37)33-14-11-26(35)34-24(8-4-5-13-31)27(36)32(18-25(33)34)17-21-16-22(29)9-10-23(21)30/h2-3,6-7,9-10,16,24-25H,4-5,8,11-15,17-18,31H2,1H3/t24?,25-/m1/s1
InChIKeyGCHLAGJGKGMLQE-WUBHUQEYSA-N
MW528.60 g/mol
LogP3.35
Rot. Bonds9

About 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59678998) has the molecular formula C28H34F2N4O4 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID59678998
Molecular FormulaC28H34F2N4O4
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1ccccc1CCOC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3cc(F)ccc3F)C[C@H]12
InChIInChI=1S/C28H34F2N4O4/c1-19-6-2-3-7-20(19)12-15-38-28(37)33-14-11-26(35)34-24(8-4-5-13-31)27(36)32(18-25(33)34)17-21-16-22(29)9-10-23(21)30/h2-3,6-7,9-10,16,24-25H,4-5,8,11-15,17-18,31H2,1H3/t24?,25-/m1/s1
InChIKeyGCHLAGJGKGMLQE-WUBHUQEYSA-N
XLogP3.35
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59678998) is 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1ccccc1CCOC(=O)N1CCC(=O)N2C(CCCCN)C(=O)N(Cc3cc(F)ccc3F)C[C@H]12.
What is the InChIKey of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is GCHLAGJGKGMLQE-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H34F2N4O4/c1-19-6-2-3-7-20(19)12-15-38-28(37)33-14-11-26(35)34-24(8-4-5-13-31)27(36)32(18-25(33)34)17-21-16-22(29)9-10-23(21)30/h2-3,6-7,9-10,16,24-25H,4-5,8,11-15,17-18,31H2,1H3/t24?,25-/m1/s1.
What are the key properties of 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 528.60 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)ethyl (9aS)-6-(4-aminobutyl)-8-[(2,5-difluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59678998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).