4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate

C6H10BClF4N2 — CID 88629596

IUPAC4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate
SMILESCC1=CC(Cl)=[N+](C)CN1.F[B-](F)(F)F
InChIInChI=1S/C6H9ClN2.BF4/c1-5-3-6(7)9(2)4-8-5;2-1(3,4)5/h3H,4H2,1-2H3;/q;-1/p+1
InChIKeyLEARUZWQONHBKA-UHFFFAOYSA-O
MW232.42 g/mol
LogP2.03
Rot. Bonds

About 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate

4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate (PubChem CID 88629596) has the molecular formula C6H10BClF4N2 and a molecular weight of 232.42 g/mol. Its IUPAC name is 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate.

Molecular Properties

Compound Name4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate
PubChem CID88629596
Molecular FormulaC6H10BClF4N2
Molecular Weight232.42 g/mol
Exact Mass232.06
IUPAC Name4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate
SMILESCC1=CC(Cl)=[N+](C)CN1.F[B-](F)(F)F
InChIInChI=1S/C6H9ClN2.BF4/c1-5-3-6(7)9(2)4-8-5;2-1(3,4)5/h3H,4H2,1-2H3;/q;-1/p+1
InChIKeyLEARUZWQONHBKA-UHFFFAOYSA-O
XLogP2.03
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate?
The IUPAC name of 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate (CID 88629596) is 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate.
What is the SMILES notation for 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate?
The canonical SMILES for 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate is CC1=CC(Cl)=[N+](C)CN1.F[B-](F)(F)F.
What is the InChIKey of 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate?
The InChIKey is LEARUZWQONHBKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9ClN2.BF4/c1-5-3-6(7)9(2)4-8-5;2-1(3,4)5/h3H,4H2,1-2H3;/q;-1/p+1.
What are the key properties of 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate?
4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate has a molecular weight of 232.42 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6-dimethyl-1,2-dihydropyrimidin-3-ium tetrafluoroborate is sourced from PubChem (CID 88629596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).