trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide

C5H4BF3IN2O- — CID 66308248

IUPACtrifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESO=c1c(I)cncn1C[B-](F)(F)F
InChIInChI=1S/C5H4BF3IN2O/c7-6(8,9)2-12-3-11-1-4(10)5(12)13/h1,3H,2H2/q-1
InChIKeyLADMRBYTGIGDGO-UHFFFAOYSA-N
MW302.81 g/mol
LogP1.23
Rot. Bonds2

About trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide

trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 66308248) has the molecular formula C5H4BF3IN2O- and a molecular weight of 302.81 g/mol. Its IUPAC name is trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID66308248
Molecular FormulaC5H4BF3IN2O-
Molecular Weight302.81 g/mol
Exact Mass302.94
IUPAC Nametrifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESO=c1c(I)cncn1C[B-](F)(F)F
InChIInChI=1S/C5H4BF3IN2O/c7-6(8,9)2-12-3-11-1-4(10)5(12)13/h1,3H,2H2/q-1
InChIKeyLADMRBYTGIGDGO-UHFFFAOYSA-N
XLogP1.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide
CID 63794040
(5-Bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66308318
3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
3-(Difluoromethyl)-5-iodopyrimidin-4-one
CID 66310336
Trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66342288
3-(2-Fluoroethyl)-5-iodopyrimidin-4-one
CID 80694477
Potassium trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide
CID 63794039
Potassium trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66308247
5-Iodo-3-methylpyrimidin-4-one
CID 66309071
Potassium trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66342287

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide (CID 66308248) is trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide is O=c1c(I)cncn1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is LADMRBYTGIGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BF3IN2O/c7-6(8,9)2-12-3-11-1-4(10)5(12)13/h1,3H,2H2/q-1.
What are the key properties of trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide?
trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide has a molecular weight of 302.81 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 66308248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).