potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide

C8H9BF3KN2O2 — CID 106746423

IUPACpotassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1cc(C)c(=O)[nH]c1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H9BF3N2O2.K/c1-5-3-14(8(16)13-7(5)15)4-6(2)9(10,11)12;/h3H,2,4H2,1H3,(H,13,15,16);/q-1;+1
InChIKeyNKXNZLVWQGOGGM-UHFFFAOYSA-N
MW272.08 g/mol
LogP-2.21
Rot. Bonds3

About potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide

potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746423) has the molecular formula C8H9BF3KN2O2 and a molecular weight of 272.08 g/mol. Its IUPAC name is potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746423
Molecular FormulaC8H9BF3KN2O2
Molecular Weight272.08 g/mol
Exact Mass272.03
IUPAC Namepotassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1cc(C)c(=O)[nH]c1=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H9BF3N2O2.K/c1-5-3-14(8(16)13-7(5)15)4-6(2)9(10,11)12;/h3H,2,4H2,1H3,(H,13,15,16);/q-1;+1
InChIKeyNKXNZLVWQGOGGM-UHFFFAOYSA-N
XLogP-2.21
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
5-methyl-1-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]pyrimidine-2,4-dione
CID 60734768
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
5-methyl-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734826
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
N,N-dimethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethanimidamide
CID 102250967
1-(2,2-difluoro-2-phenylethyl)-5-methylpyrimidine-2,4-dione
CID 116790659
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 90182093
5-methyl-1-[4-(2-methylprop-2-enoxy)butyl]pyrimidine-2,4-dione
CID 118938736
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide (CID 106746423) is potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1cc(C)c(=O)[nH]c1=O)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is NKXNZLVWQGOGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF3N2O2.K/c1-5-3-14(8(16)13-7(5)15)4-6(2)9(10,11)12;/h3H,2,4H2,1H3,(H,13,15,16);/q-1;+1.
What are the key properties of potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 272.08 g/mol, XLogP of -2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).