5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C17H19N3O4 — CID 906765

IUPAC5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(=O)N1CCc2ccccc2[C@@H]1c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O4/c1-10(21)20-9-8-11-6-4-5-7-12(11)14(20)13-15(22)18(2)17(24)19(3)16(13)23/h4-7,14,22H,8-9H2,1-3H3/t14-/m1/s1
InChIKeyQEKKERARSQKPMC-CQSZACIVSA-N
MW329.36 g/mol
LogP0.28
Rot. Bonds1

About 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 906765) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID906765
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(=O)N1CCc2ccccc2[C@@H]1c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O4/c1-10(21)20-9-8-11-6-4-5-7-12(11)14(20)13-15(22)18(2)17(24)19(3)16(13)23/h4-7,14,22H,8-9H2,1-3H3/t14-/m1/s1
InChIKeyQEKKERARSQKPMC-CQSZACIVSA-N
XLogP0.28
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71417545
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 92857055
2-acetyl-N,N-diethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014905
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
CID 10859641
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 906765) is 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QEKKERARSQKPMC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10(21)20-9-8-11-6-4-5-7-12(11)14(20)13-15(22)18(2)17(24)19(3)16(13)23/h4-7,14,22H,8-9H2,1-3H3/t14-/m1/s1.
What are the key properties of 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 329.36 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 906765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).