1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one

C19H23N3O3S — CID 661706

IUPAC1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one
SMILESCCn1c(O)c(C(=O)CC2NCCc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C19H23N3O3S/c1-3-21-17(24)16(18(25)22(4-2)19(21)26)15(23)11-14-13-8-6-5-7-12(13)9-10-20-14/h5-8,14,20,24H,3-4,9-11H2,1-2H3
InChIKeyZMBLEUBXFDKDAL-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.58
Rot. Bonds5

About 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one

1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one (PubChem CID 661706) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one
PubChem CID661706
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one
SMILESCCn1c(O)c(C(=O)CC2NCCc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C19H23N3O3S/c1-3-21-17(24)16(18(25)22(4-2)19(21)26)15(23)11-14-13-8-6-5-7-12(13)9-10-20-14/h5-8,14,20,24H,3-4,9-11H2,1-2H3
InChIKeyZMBLEUBXFDKDAL-UHFFFAOYSA-N
XLogP2.58
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one (CID 661706) is 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one is CCn1c(O)c(C(=O)CC2NCCc3ccccc32)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one?
The InChIKey is ZMBLEUBXFDKDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-21-17(24)16(18(25)22(4-2)19(21)26)15(23)11-14-13-8-6-5-7-12(13)9-10-20-14/h5-8,14,20,24H,3-4,9-11H2,1-2H3.
What are the key properties of 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one?
1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one has a molecular weight of 373.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-2-sulfanylidene-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidin-4-one is sourced from PubChem (CID 661706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).