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

C22H26ClN3O2S — CID 135438860

IUPAC2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride
SMILESCCN(CC)CCSc1nc(O)c(-c2ccccc2)c(=O)n1-c1ccccc1.Cl
InChIInChI=1S/C22H25N3O2S.ClH/c1-3-24(4-2)15-16-28-22-23-20(26)19(17-11-7-5-8-12-17)21(27)25(22)18-13-9-6-10-14-18;/h5-14,26H,3-4,15-16H2,1-2H3;1H
InChIKeyVQGHQLICUPBJGG-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.46
Rot. Bonds8

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

2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride (PubChem CID 135438860) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride
PubChem CID135438860
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride
SMILESCCN(CC)CCSc1nc(O)c(-c2ccccc2)c(=O)n1-c1ccccc1.Cl
InChIInChI=1S/C22H25N3O2S.ClH/c1-3-24(4-2)15-16-28-22-23-20(26)19(17-11-7-5-8-12-17)21(27)25(22)18-13-9-6-10-14-18;/h5-14,26H,3-4,15-16H2,1-2H3;1H
InChIKeyVQGHQLICUPBJGG-UHFFFAOYSA-N
XLogP4.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride (CID 135438860) is 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride is CCN(CC)CCSc1nc(O)c(-c2ccccc2)c(=O)n1-c1ccccc1.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride?
The InChIKey is VQGHQLICUPBJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S.ClH/c1-3-24(4-2)15-16-28-22-23-20(26)19(17-11-7-5-8-12-17)21(27)25(22)18-13-9-6-10-14-18;/h5-14,26H,3-4,15-16H2,1-2H3;1H.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride?
2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3,5-diphenylpyrimidin-4-one;hydrochloride is sourced from PubChem (CID 135438860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).