trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide

C8H9BF3N2O- — CID 106746350

IUPACtrifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1cnc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C8H9BF3N2O/c1-6(9(10,11)12)4-14-5-13-7(2)3-8(14)15/h3,5H,1,4H2,2H3/q-1
InChIKeyHCVCRDCTYAOXLD-UHFFFAOYSA-N
MW216.98 g/mol
LogP1.49
Rot. Bonds3

About trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide

trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746350) has the molecular formula C8H9BF3N2O- and a molecular weight of 216.98 g/mol. Its IUPAC name is trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746350
Molecular FormulaC8H9BF3N2O-
Molecular Weight216.98 g/mol
Exact Mass217.08
IUPAC Nametrifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1cnc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C8H9BF3N2O/c1-6(9(10,11)12)4-14-5-13-7(2)3-8(14)15/h3,5H,1,4H2,2H3/q-1
InChIKeyHCVCRDCTYAOXLD-UHFFFAOYSA-N
XLogP1.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.98
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-3-(prop-2-yn-1-yl)-3,4-dihydropyrimidin-4-one
CID 61342662
3-(2-Methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 21510761
3-Pentan-3-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510762
3-Propan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510775
3-Propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510786
3-[(E)-but-2-enyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 21510801
3-Prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510804
3-But-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 54128429
3-(2,2-Difluoroethyl)-6-methylpyrimidin-4-one
CID 127012678
Ethane;3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141927765
3-Ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141927766
3-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-one
CID 167172109

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide (CID 106746350) is trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1cnc(C)cc1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is HCVCRDCTYAOXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF3N2O/c1-6(9(10,11)12)4-14-5-13-7(2)3-8(14)15/h3,5H,1,4H2,2H3/q-1.
What are the key properties of trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 216.98 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).