3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride

C20H28ClN3O3S — CID 135438918

IUPAC3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride
SMILESCCCc1c(O)nc(SCCN(CC)CC)n(C(=O)c2ccccc2)c1=O.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-4-10-16-17(24)21-20(27-14-13-22(5-2)6-3)23(19(16)26)18(25)15-11-8-7-9-12-15;/h7-9,11-12,24H,4-6,10,13-14H2,1-3H3;1H
InChIKeyZEQBIFRRQHJXBR-UHFFFAOYSA-N
MW425.98 g/mol
LogP3.45
Rot. Bonds9

About 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride

3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride (PubChem CID 135438918) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride
PubChem CID135438918
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride
SMILESCCCc1c(O)nc(SCCN(CC)CC)n(C(=O)c2ccccc2)c1=O.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-4-10-16-17(24)21-20(27-14-13-22(5-2)6-3)23(19(16)26)18(25)15-11-8-7-9-12-15;/h7-9,11-12,24H,4-6,10,13-14H2,1-3H3;1H
InChIKeyZEQBIFRRQHJXBR-UHFFFAOYSA-N
XLogP3.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride?
The IUPAC name of 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride (CID 135438918) is 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride is CCCc1c(O)nc(SCCN(CC)CC)n(C(=O)c2ccccc2)c1=O.Cl.
What is the InChIKey of 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride?
The InChIKey is ZEQBIFRRQHJXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.ClH/c1-4-10-16-17(24)21-20(27-14-13-22(5-2)6-3)23(19(16)26)18(25)15-11-8-7-9-12-15;/h7-9,11-12,24H,4-6,10,13-14H2,1-3H3;1H.
What are the key properties of 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride?
3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride has a molecular weight of 425.98 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-5-propylpyrimidin-4-one;hydrochloride is sourced from PubChem (CID 135438918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).