4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one

C17H19N3O2 — CID 136663311

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(CC(=O)N2CCc3ccccc3C2)c(C)c(=O)[nH]1
InChIInChI=1S/C17H19N3O2/c1-11-15(18-12(2)19-17(11)22)9-16(21)20-8-7-13-5-3-4-6-14(13)10-20/h3-6H,7-10H2,1-2H3,(H,18,19,22)
InChIKeyUATHGPDNXUVZIH-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.51
Rot. Bonds2

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136663311) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136663311
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(CC(=O)N2CCc3ccccc3C2)c(C)c(=O)[nH]1
InChIInChI=1S/C17H19N3O2/c1-11-15(18-12(2)19-17(11)22)9-16(21)20-8-7-13-5-3-4-6-14(13)10-20/h3-6H,7-10H2,1-2H3,(H,18,19,22)
InChIKeyUATHGPDNXUVZIH-UHFFFAOYSA-N
XLogP1.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2,5-dimethyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136663273
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680042
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone
CID 110701020
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 135988385

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one (CID 136663311) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(CC(=O)N2CCc3ccccc3C2)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is UATHGPDNXUVZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11-15(18-12(2)19-17(11)22)9-16(21)20-8-7-13-5-3-4-6-14(13)10-20/h3-6H,7-10H2,1-2H3,(H,18,19,22).
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 297.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136663311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).