1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate

C10H21BF4N2 — CID 87686628

IUPAC1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate
SMILESCC(C)N1C=[N+](C(C)C)CCC1.F[B-](F)(F)F
InChIInChI=1S/C10H21N2.BF4/c1-9(2)11-6-5-7-12(8-11)10(3)4;2-1(3,4)5/h8-10H,5-7H2,1-4H3;/q+1;-1
InChIKeyCPXUIMAWGPRZRX-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.85
Rot. Bonds2

About 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate

1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate (PubChem CID 87686628) has the molecular formula C10H21BF4N2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate
PubChem CID87686628
Molecular FormulaC10H21BF4N2
Molecular Weight256.10 g/mol
Exact Mass256.17
IUPAC Name1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate
SMILESCC(C)N1C=[N+](C(C)C)CCC1.F[B-](F)(F)F
InChIInChI=1S/C10H21N2.BF4/c1-9(2)11-6-5-7-12(8-11)10(3)4;2-1(3,4)5/h8-10H,5-7H2,1-4H3;/q+1;-1
InChIKeyCPXUIMAWGPRZRX-UHFFFAOYSA-N
XLogP2.85
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate?
The IUPAC name of 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate (CID 87686628) is 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate.
What is the SMILES notation for 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate?
The canonical SMILES for 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate is CC(C)N1C=[N+](C(C)C)CCC1.F[B-](F)(F)F.
What is the InChIKey of 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate?
The InChIKey is CPXUIMAWGPRZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2.BF4/c1-9(2)11-6-5-7-12(8-11)10(3)4;2-1(3,4)5/h8-10H,5-7H2,1-4H3;/q+1;-1.
What are the key properties of 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate?
1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate has a molecular weight of 256.10 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-5,6-dihydro-4H-pyrimidin-1-ium tetrafluoroborate is sourced from PubChem (CID 87686628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).