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

C9H11BF3N2O2- — CID 106746432

IUPACtrifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1c(OC)nc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C9H11BF3N2O2/c1-6(10(11,12)13)5-15-8(16)4-7(2)14-9(15)17-3/h4H,1,5H2,2-3H3/q-1
InChIKeyQARPHTGRJQVJTH-UHFFFAOYSA-N
MW247.00 g/mol
LogP1.50
Rot. Bonds4

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

trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746432) has the molecular formula C9H11BF3N2O2- and a molecular weight of 247.00 g/mol. Its IUPAC name is trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746432
Molecular FormulaC9H11BF3N2O2-
Molecular Weight247.00 g/mol
Exact Mass247.09
IUPAC Nametrifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1c(OC)nc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C9H11BF3N2O2/c1-6(10(11,12)13)5-15-8(16)4-7(2)14-9(15)17-3/h4H,1,5H2,2-3H3/q-1
InChIKeyQARPHTGRJQVJTH-UHFFFAOYSA-N
XLogP1.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.00
LogP ≤ 51.50
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

Trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 63704137
(2,4-Dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 63794038
Trifluoro-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 79374198
2-Methoxy-6-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 79375275
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 79376030
2-Methoxy-6-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 79376114
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
3-(3-Fluoropropyl)-2-methoxy-6-methylpyrimidin-4-one
CID 81114529
Trifluoro-[3-(4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746350

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide (CID 106746432) is trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1c(OC)nc(C)cc1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is QARPHTGRJQVJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF3N2O2/c1-6(10(11,12)13)5-15-8(16)4-7(2)14-9(15)17-3/h4H,1,5H2,2-3H3/q-1.
What are the key properties of trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 247.00 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).