potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

C6H7BF3KN2O — CID 63704136

IUPACpotassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1cc(=O)n(C[B-](F)(F)F)cn1.[K+]
InChIInChI=1S/C6H7BF3N2O.K/c1-5-2-6(13)12(4-11-5)3-7(8,9)10;/h2,4H,3H2,1H3;/q-1;+1
InChIKeyZTCBLWHPXKQMIT-UHFFFAOYSA-N
MW230.04 g/mol
LogP-2.06
Rot. Bonds2

About potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 63704136) has the molecular formula C6H7BF3KN2O and a molecular weight of 230.04 g/mol. Its IUPAC name is potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID63704136
Molecular FormulaC6H7BF3KN2O
Molecular Weight230.04 g/mol
Exact Mass230.02
IUPAC Namepotassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1cc(=O)n(C[B-](F)(F)F)cn1.[K+]
InChIInChI=1S/C6H7BF3N2O.K/c1-5-2-6(13)12(4-11-5)3-7(8,9)10;/h2,4H,3H2,1H3;/q-1;+1
InChIKeyZTCBLWHPXKQMIT-UHFFFAOYSA-N
XLogP-2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 5-2.06
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

Potassium 1-methyl-6-oxo-4-(trifluoromethyl)1,6-dihydropyrimidin-2-olate
CID 138756302
3-Methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510767
6-(Difluoromethyl)-3-methylpyrimidin-4-one
CID 129260618
1,6-Dimethylpyrimidin-4-one
CID 303833
3,6-Dimethylpyrimidin-4(3H)-one
CID 13149273
Trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 63704137
(2,4-Dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 63794038
Trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66342461
Trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 79374198
Trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746350
1,3,4-Trimethyl-6-oxo-3,6-dihydropyrimidin-1-ium iodide
CID 24190180
3,6-Dimethylpyrimidin-4-one;ethane
CID 144790420

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (CID 63704136) is potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is Cc1cc(=O)n(C[B-](F)(F)F)cn1.[K+].
What is the InChIKey of potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is ZTCBLWHPXKQMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BF3N2O.K/c1-5-2-6(13)12(4-11-5)3-7(8,9)10;/h2,4H,3H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide has a molecular weight of 230.04 g/mol, XLogP of -2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 63704136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).