1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate

C11H16F6N3OPS — CID 11773506

IUPAC1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
SMILESCN1CCC[N+](C)=C1Sc1cccc[n+]1[O-].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H16N3OS.F6P/c1-12-7-5-8-13(2)11(12)16-10-6-3-4-9-14(10)15;1-7(2,3,4,5)6/h3-4,6,9H,5,7-8H2,1-2H3;/q+1;-1
InChIKeyGKSIQKDHGGAQRL-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.13
Rot. Bonds1

About 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate

1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate (PubChem CID 11773506) has the molecular formula C11H16F6N3OPS and a molecular weight of 383.30 g/mol. Its IUPAC name is 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
PubChem CID11773506
Molecular FormulaC11H16F6N3OPS
Molecular Weight383.30 g/mol
Exact Mass383.07
IUPAC Name1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
SMILESCN1CCC[N+](C)=C1Sc1cccc[n+]1[O-].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H16N3OS.F6P/c1-12-7-5-8-13(2)11(12)16-10-6-3-4-9-14(10)15;1-7(2,3,4,5)6/h3-4,6,9H,5,7-8H2,1-2H3;/q+1;-1
InChIKeyGKSIQKDHGGAQRL-UHFFFAOYSA-N
XLogP4.13
TPSA33.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
The IUPAC name of 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate (CID 11773506) is 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate.
What is the SMILES notation for 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
The canonical SMILES for 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate is CN1CCC[N+](C)=C1Sc1cccc[n+]1[O-].F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
The InChIKey is GKSIQKDHGGAQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3OS.F6P/c1-12-7-5-8-13(2)11(12)16-10-6-3-4-9-14(10)15;1-7(2,3,4,5)6/h3-4,6,9H,5,7-8H2,1-2H3;/q+1;-1.
What are the key properties of 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate has a molecular weight of 383.30 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate is sourced from PubChem (CID 11773506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).