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

C18H21N3O3S — CID 135543443

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one
SMILESCCCn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O
InChIInChI=1S/C18H21N3O3S/c1-2-8-21-16(23)10-15(22)19-18(21)25-12-17(24)20-9-7-13-5-3-4-6-14(13)11-20/h3-6,10,22H,2,7-9,11-12H2,1H3
InChIKeyMGYOITUKKFRVQC-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.04
Rot. Bonds5

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one (PubChem CID 135543443) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one
PubChem CID135543443
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one
SMILESCCCn1c(SCC(=O)N2CCc3ccccc3C2)nc(O)cc1=O
InChIInChI=1S/C18H21N3O3S/c1-2-8-21-16(23)10-15(22)19-18(21)25-12-17(24)20-9-7-13-5-3-4-6-14(13)11-20/h3-6,10,22H,2,7-9,11-12H2,1H3
InChIKeyMGYOITUKKFRVQC-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.04
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-propylpyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one (CID 135543443) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one is CCCn1c(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-propylpyrimidin-4-one?
The InChIKey is MGYOITUKKFRVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-8-21-16(23)10-15(22)19-18(21)25-12-17(24)20-9-7-13-5-3-4-6-14(13)11-20/h3-6,10,22H,2,7-9,11-12H2,1H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-propylpyrimidin-4-one has a molecular weight of 359.45 g/mol, XLogP of 2.04, 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-propylpyrimidin-4-one is sourced from PubChem (CID 135543443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).