1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate

C9H19F6N2P — CID 11846242

IUPAC1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
SMILESCC[N+]1=[13CH]N(C(C)C)CCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H19N2.F6P/c1-4-10-6-5-7-11(8-10)9(2)3;1-7(2,3,4,5)6/h8-9H,4-7H2,1-3H3;/q+1;-1/i8+1;
InChIKeyBSVRUBFBOKKUOB-IYWRZBIASA-N
MW301.22 g/mol
LogP4.54
Rot. Bonds2

About 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate

1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate (PubChem CID 11846242) has the molecular formula C9H19F6N2P and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
PubChem CID11846242
Molecular FormulaC9H19F6N2P
Molecular Weight301.22 g/mol
Exact Mass301.12
IUPAC Name1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
SMILESCC[N+]1=[13CH]N(C(C)C)CCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H19N2.F6P/c1-4-10-6-5-7-11(8-10)9(2)3;1-7(2,3,4,5)6/h8-9H,4-7H2,1-3H3;/q+1;-1/i8+1;
InChIKeyBSVRUBFBOKKUOB-IYWRZBIASA-N
XLogP4.54
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
The IUPAC name of 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate (CID 11846242) is 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
The canonical SMILES for 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate is CC[N+]1=[13CH]N(C(C)C)CCC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
The InChIKey is BSVRUBFBOKKUOB-IYWRZBIASA-N. The full InChI is InChI=1S/C9H19N2.F6P/c1-4-10-6-5-7-11(8-10)9(2)3;1-7(2,3,4,5)6/h8-9H,4-7H2,1-3H3;/q+1;-1/i8+1;.
What are the key properties of 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate?
1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate has a molecular weight of 301.22 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-(213C)5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate is sourced from PubChem (CID 11846242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).