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

C23H28ClN3O2S — CID 135455187

IUPAC5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride
SMILESCCN(CC)CCSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1.Cl
InChIInChI=1S/C23H27N3O2S.ClH/c1-3-25(4-2)15-16-29-23-24-21(27)20(17-18-11-7-5-8-12-18)22(28)26(23)19-13-9-6-10-14-19;/h5-14,27H,3-4,15-17H2,1-2H3;1H
InChIKeySYTDSNGTXVTWCR-UHFFFAOYSA-N
MW446.02 g/mol
LogP4.38
Rot. Bonds9

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

5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride (PubChem CID 135455187) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride
PubChem CID135455187
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride
SMILESCCN(CC)CCSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1.Cl
InChIInChI=1S/C23H27N3O2S.ClH/c1-3-25(4-2)15-16-29-23-24-21(27)20(17-18-11-7-5-8-12-18)22(28)26(23)19-13-9-6-10-14-19;/h5-14,27H,3-4,15-17H2,1-2H3;1H
InChIKeySYTDSNGTXVTWCR-UHFFFAOYSA-N
XLogP4.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride?
The IUPAC name of 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride (CID 135455187) is 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride.
What is the SMILES notation for 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride?
The canonical SMILES for 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride is CCN(CC)CCSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1.Cl.
What is the InChIKey of 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride?
The InChIKey is SYTDSNGTXVTWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.ClH/c1-3-25(4-2)15-16-29-23-24-21(27)20(17-18-11-7-5-8-12-18)22(28)26(23)19-13-9-6-10-14-19;/h5-14,27H,3-4,15-17H2,1-2H3;1H.
What are the key properties of 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride?
5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride has a molecular weight of 446.02 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-(diethylamino)ethylsulfanyl]-6-hydroxy-3-phenylpyrimidin-4-one;hydrochloride is sourced from PubChem (CID 135455187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).