4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride

C13H21ClN3O3S- — CID 53346907

IUPAC4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride
SMILESCC(C)c1c(O)nc(SCCN2CCOCC2)[nH]c1=O.[Cl-]
InChIInChI=1S/C13H21N3O3S.ClH/c1-9(2)10-11(17)14-13(15-12(10)18)20-8-5-16-3-6-19-7-4-16;/h9H,3-8H2,1-2H3,(H2,14,15,17,18);1H/p-1
InChIKeyXFFRADBJZWRVQW-UHFFFAOYSA-M
MW334.85 g/mol
LogP-1.97
Rot. Bonds5

About 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride

4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride (PubChem CID 53346907) has the molecular formula C13H21ClN3O3S- and a molecular weight of 334.85 g/mol. Its IUPAC name is 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride.

Molecular Properties

Compound Name4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride
PubChem CID53346907
Molecular FormulaC13H21ClN3O3S-
Molecular Weight334.85 g/mol
Exact Mass334.10
IUPAC Name4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride
SMILESCC(C)c1c(O)nc(SCCN2CCOCC2)[nH]c1=O.[Cl-]
InChIInChI=1S/C13H21N3O3S.ClH/c1-9(2)10-11(17)14-13(15-12(10)18)20-8-5-16-3-6-19-7-4-16;/h9H,3-8H2,1-2H3,(H2,14,15,17,18);1H/p-1
InChIKeyXFFRADBJZWRVQW-UHFFFAOYSA-M
XLogP-1.97
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride?
The IUPAC name of 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride (CID 53346907) is 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride.
What is the SMILES notation for 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride?
The canonical SMILES for 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride is CC(C)c1c(O)nc(SCCN2CCOCC2)[nH]c1=O.[Cl-].
What is the InChIKey of 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride?
The InChIKey is XFFRADBJZWRVQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N3O3S.ClH/c1-9(2)10-11(17)14-13(15-12(10)18)20-8-5-16-3-6-19-7-4-16;/h9H,3-8H2,1-2H3,(H2,14,15,17,18);1H/p-1.
What are the key properties of 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride?
4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride has a molecular weight of 334.85 g/mol, XLogP of -1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one chloride is sourced from PubChem (CID 53346907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).