2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one

C19H23N3O3S — CID 135558291

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O
InChIInChI=1S/C19H23N3O3S/c1-13(2)10-22-17(24)9-16(23)20-19(22)26-12-18(25)21-8-7-14-5-3-4-6-15(14)11-21/h3-6,9,13,23H,7-8,10-12H2,1-2H3
InChIKeyKEEYFFWLKORERP-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.28
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one (PubChem CID 135558291) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
PubChem CID135558291
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O
InChIInChI=1S/C19H23N3O3S/c1-13(2)10-22-17(24)9-16(23)20-19(22)26-12-18(25)21-8-7-14-5-3-4-6-15(14)11-21/h3-6,9,13,23H,7-8,10-12H2,1-2H3
InChIKeyKEEYFFWLKORERP-UHFFFAOYSA-N
XLogP2.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one (CID 135558291) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one is CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is KEEYFFWLKORERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-13(2)10-22-17(24)9-16(23)20-19(22)26-12-18(25)21-8-7-14-5-3-4-6-15(14)11-21/h3-6,9,13,23H,7-8,10-12H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 373.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 135558291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).