4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium

C8H17N2OS+ — CID 4320189

IUPAC4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESCOC1CC(C)NC(SC)=[N+]1C
InChIInChI=1S/C8H16N2OS/c1-6-5-7(11-3)10(2)8(9-6)12-4/h6-7H,5H2,1-4H3/p+1
InChIKeyZPVLYCOIFHJJRZ-UHFFFAOYSA-O
MW189.30 g/mol
LogP0.70
Rot. Bonds1

About 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium

4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium (PubChem CID 4320189) has the molecular formula C8H17N2OS+ and a molecular weight of 189.30 g/mol. Its IUPAC name is 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium.

Molecular Properties

Compound Name4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium
PubChem CID4320189
Molecular FormulaC8H17N2OS+
Molecular Weight189.30 g/mol
Exact Mass189.11
IUPAC Name4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESCOC1CC(C)NC(SC)=[N+]1C
InChIInChI=1S/C8H16N2OS/c1-6-5-7(11-3)10(2)8(9-6)12-4/h6-7H,5H2,1-4H3/p+1
InChIKeyZPVLYCOIFHJJRZ-UHFFFAOYSA-O
XLogP0.70
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-6,6-dimethyl-2-methylsulfanyl-4,5-dihydro-1H-pyrimidine;hydroiodide
CID 126478198
(4S,6R)-2-ethylsulfanyl-6-methoxy-1,4-dimethyl-5,6-dihydro-4H-pyrimidine
CID 911856
(4S,6S)-2-ethylsulfanyl-6-methoxy-1,4-dimethyl-5,6-dihydro-4H-pyrimidine
CID 911857
(4R,6R)-2-ethylsulfanyl-6-methoxy-1,4-dimethyl-5,6-dihydro-4H-pyrimidine
CID 911858
(4R,6S)-2-ethylsulfanyl-6-methoxy-1,4-dimethyl-5,6-dihydro-4H-pyrimidine
CID 911859
(4S,6R)-6-methoxy-1,4-dimethyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine
CID 915222
(4R,6R)-6-methoxy-1,4-dimethyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine
CID 915223
(4S,6S)-6-methoxy-1,4-dimethyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine
CID 915224
(4R,6S)-6-methoxy-1,4-dimethyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine
CID 915225
6-Methoxy-1,4-dimethyl-2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 3783851
2-ethylsulfanyl-6-methoxy-1,4-dimethyl-5,6-dihydro-4H-pyrimidine
CID 3836557
(4R,6R)-6-methyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-4-ol
CID 13404117

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium?
The IUPAC name of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium (CID 4320189) is 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium.
What is the SMILES notation for 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium?
The canonical SMILES for 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium is COC1CC(C)NC(SC)=[N+]1C.
What is the InChIKey of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium?
The InChIKey is ZPVLYCOIFHJJRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2OS/c1-6-5-7(11-3)10(2)8(9-6)12-4/h6-7H,5H2,1-4H3/p+1.
What are the key properties of 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium?
4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium has a molecular weight of 189.30 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,6-dimethyl-2-methylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium is sourced from PubChem (CID 4320189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).