8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one

C25H26FN3O3 — CID 58476803

IUPAC8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
SMILESCC1(C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccccc1
InChIInChI=1S/C25H26FN3O3/c1-25(2)24-27-21(20(30)13-10-17-8-11-19(26)12-9-17)22(31)23(32)29(24)15-14-28(25)16-18-6-4-3-5-7-18/h3-9,11-12,31H,10,13-16H2,1-2H3
InChIKeyASSMOHAHJPUGGI-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.65
Rot. Bonds6

About 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one

8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one (PubChem CID 58476803) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
PubChem CID58476803
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
SMILESCC1(C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccccc1
InChIInChI=1S/C25H26FN3O3/c1-25(2)24-27-21(20(30)13-10-17-8-11-19(26)12-9-17)22(31)23(32)29(24)15-14-28(25)16-18-6-4-3-5-7-18/h3-9,11-12,31H,10,13-16H2,1-2H3
InChIKeyASSMOHAHJPUGGI-UHFFFAOYSA-N
XLogP3.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-[(4-methyl-1,3-oxazol-2-yl)methyl]-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476870
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476887
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698291
2-[1-[(4-fluorophenyl)methylamino]ethenyl]-3-hydroxy-9,9-dimethyl-8-(2H-tetrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 143300454
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
CID 58476832
2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one
CID 58476929
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698279
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
N'-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 58063654
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 91251624
8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54698312

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one (CID 58476803) is 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one is CC1(C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccccc1.
What is the InChIKey of 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is ASSMOHAHJPUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-25(2)24-27-21(20(30)13-10-17-8-11-19(26)12-9-17)22(31)23(32)29(24)15-14-28(25)16-18-6-4-3-5-7-18/h3-9,11-12,31H,10,13-16H2,1-2H3.
What are the key properties of 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 435.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58476803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).