3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide

C9H11BF3N2O- — CID 106746400

IUPAC3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1c(C)nc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C9H11BF3N2O/c1-6(10(11,12)13)5-15-8(3)14-7(2)4-9(15)16/h4H,1,5H2,2-3H3/q-1
InChIKeyJMOGUKMNGAJUIU-UHFFFAOYSA-N
MW231.01 g/mol
LogP1.80
Rot. Bonds3

About 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide

3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746400) has the molecular formula C9H11BF3N2O- and a molecular weight of 231.01 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746400
Molecular FormulaC9H11BF3N2O-
Molecular Weight231.01 g/mol
Exact Mass231.09
IUPAC Name3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1c(C)nc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C9H11BF3N2O/c1-6(10(11,12)13)5-15-8(3)14-7(2)4-9(15)16/h4H,1,5H2,2-3H3/q-1
InChIKeyJMOGUKMNGAJUIU-UHFFFAOYSA-N
XLogP1.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.01
LogP ≤ 51.80
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

4(3H)-Pyrimidinone, 2,3,6-trimethyl-
CID 544953
3,6-Dimethyl-2-propylpyrimidin-4-one
CID 89662153
3,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4-one
CID 117972861
4(3H)-Pyrimidinone, 2-ethyl-3,6-dimethyl-
CID 551082
3-Ethyl-6-methyl-2-propylpyrimidin-4-one
CID 134868748
Trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 63704137
(2,4-Dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 63794038
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
2,3-Dimethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 162565708
3-(2,2-Dimethylpropyl)-2-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 162608735
4(3H)-Pyrimidinone, 3-ethyl-2,6-dimethyl-
CID 592279

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746400) is 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(Cn1c(C)nc(C)cc1=O)[B-](F)(F)F.
What is the InChIKey of 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is JMOGUKMNGAJUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF3N2O/c1-6(10(11,12)13)5-15-8(3)14-7(2)4-9(15)16/h4H,1,5H2,2-3H3/q-1.
What are the key properties of 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 231.01 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).