2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride

C16H22ClN3O2S — CID 2879228

IUPAC2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride
SMILESCCN(CC)CCSc1nc(O)c(-c2ccccc2)c(=O)[nH]1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-3-19(4-2)10-11-22-16-17-14(20)13(15(21)18-16)12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3,(H2,17,18,20,21);1H
InChIKeyJEXQKDKFIXVSOV-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.00
Rot. Bonds7

About 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride

2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 2879228) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride
PubChem CID2879228
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride
SMILESCCN(CC)CCSc1nc(O)c(-c2ccccc2)c(=O)[nH]1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-3-19(4-2)10-11-22-16-17-14(20)13(15(21)18-16)12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3,(H2,17,18,20,21);1H
InChIKeyJEXQKDKFIXVSOV-UHFFFAOYSA-N
XLogP3.00
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride (CID 2879228) is 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride is CCN(CC)CCSc1nc(O)c(-c2ccccc2)c(=O)[nH]1.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is JEXQKDKFIXVSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.ClH/c1-3-19(4-2)10-11-22-16-17-14(20)13(15(21)18-16)12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3,(H2,17,18,20,21);1H.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride?
2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 2879228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).