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

C6H7BF3N2O- — CID 63704137

IUPACtrifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1cc(=O)n(C[B-](F)(F)F)cn1
InChIInChI=1S/C6H7BF3N2O/c1-5-2-6(13)12(4-11-5)3-7(8,9)10/h2,4H,3H2,1H3/q-1
InChIKeyOLBDICCFEJWGCA-UHFFFAOYSA-N
MW190.94 g/mol
LogP0.94
Rot. Bonds2

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

trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 63704137) has the molecular formula C6H7BF3N2O- and a molecular weight of 190.94 g/mol. Its IUPAC name is trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID63704137
Molecular FormulaC6H7BF3N2O-
Molecular Weight190.94 g/mol
Exact Mass191.06
IUPAC Nametrifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1cc(=O)n(C[B-](F)(F)F)cn1
InChIInChI=1S/C6H7BF3N2O/c1-5-2-6(13)12(4-11-5)3-7(8,9)10/h2,4H,3H2,1H3/q-1
InChIKeyOLBDICCFEJWGCA-UHFFFAOYSA-N
XLogP0.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.94
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510767
1-Methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-olate
CID 22974786
6-(Difluoromethyl)-3-methylpyrimidin-4-one
CID 129260618
Ethane;3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141916701
1,6-Dimethylpyrimidin-4-one
CID 303833
(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
3-(2,4-Dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746400
Trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746432
6-Methyl-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 126857542

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (CID 63704137) is trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is Cc1cc(=O)n(C[B-](F)(F)F)cn1.
What is the InChIKey of trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is OLBDICCFEJWGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BF3N2O/c1-5-2-6(13)12(4-11-5)3-7(8,9)10/h2,4H,3H2,1H3/q-1.
What are the key properties of trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide has a molecular weight of 190.94 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 63704137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).