4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one

C11H18N3O2S+ — CID 135571668

IUPAC4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC[NH+]2CCOCC2)n1
InChIInChI=1S/C11H17N3O2S/c1-9-8-10(15)13-11(12-9)17-7-4-14-2-5-16-6-3-14/h8H,2-7H2,1H3,(H,12,13,15)/p+1
InChIKeyMZTURJZVGYPWKA-UHFFFAOYSA-O
MW256.35 g/mol
LogP-0.91
Rot. Bonds4

About 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one

4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135571668) has the molecular formula C11H18N3O2S+ and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135571668
Molecular FormulaC11H18N3O2S+
Molecular Weight256.35 g/mol
Exact Mass256.11
IUPAC Name4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC[NH+]2CCOCC2)n1
InChIInChI=1S/C11H17N3O2S/c1-9-8-10(15)13-11(12-9)17-7-4-14-2-5-16-6-3-14/h8H,2-7H2,1H3,(H,12,13,15)/p+1
InChIKeyMZTURJZVGYPWKA-UHFFFAOYSA-O
XLogP-0.91
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one (CID 135571668) is 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC[NH+]2CCOCC2)n1.
What is the InChIKey of 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is MZTURJZVGYPWKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O2S/c1-9-8-10(15)13-11(12-9)17-7-4-14-2-5-16-6-3-14/h8H,2-7H2,1H3,(H,12,13,15)/p+1.
What are the key properties of 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one?
4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 256.35 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135571668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).