trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

C7H9BF3N2O2- — CID 79374198

IUPACtrifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCOc1nc(C)cc(=O)n1C[B-](F)(F)F
InChIInChI=1S/C7H9BF3N2O2/c1-5-3-6(14)13(4-8(9,10)11)7(12-5)15-2/h3H,4H2,1-2H3/q-1
InChIKeyJSWVHJSPOAOTEM-UHFFFAOYSA-N
MW220.97 g/mol
LogP0.95
Rot. Bonds3

About trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 79374198) has the molecular formula C7H9BF3N2O2- and a molecular weight of 220.97 g/mol. Its IUPAC name is trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID79374198
Molecular FormulaC7H9BF3N2O2-
Molecular Weight220.97 g/mol
Exact Mass221.07
IUPAC Nametrifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCOc1nc(C)cc(=O)n1C[B-](F)(F)F
InChIInChI=1S/C7H9BF3N2O2/c1-5-3-6(14)13(4-8(9,10)11)7(12-5)15-2/h3H,4H2,1-2H3/q-1
InChIKeyJSWVHJSPOAOTEM-UHFFFAOYSA-N
XLogP0.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.97
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4(3h)-one
CID 138756307
Trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 63704137
(2,4-Dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 63794038
3-(Difluoromethyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79375363
3-(2,2-Difluoroethyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79375857
2-Methoxy-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 79376478
3-(2-Fluoroethyl)-2-methoxy-6-methylpyrimidin-4-one
CID 80695143
2-Methoxy-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106706300
Trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746350
Trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746432
6-(Difluoromethyl)-3-(methoxymethyl)pyrimidin-4-one
CID 130711092
3,6-Dimethyl-2-propoxypyrimidin-4-one
CID 10866971

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (CID 79374198) is trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is COc1nc(C)cc(=O)n1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is JSWVHJSPOAOTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF3N2O2/c1-5-3-6(14)13(4-8(9,10)11)7(12-5)15-2/h3H,4H2,1-2H3/q-1.
What are the key properties of trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide has a molecular weight of 220.97 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 79374198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).