trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

C6H6BF3IN2O- — CID 66342288

IUPACtrifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1ncc(I)c(=O)n1C[B-](F)(F)F
InChIInChI=1S/C6H6BF3IN2O/c1-4-12-2-5(11)6(14)13(4)3-7(8,9)10/h2H,3H2,1H3/q-1
InChIKeyPJYWNDIGCLOJKH-UHFFFAOYSA-N
MW316.84 g/mol
LogP1.54
Rot. Bonds2

About trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 66342288) has the molecular formula C6H6BF3IN2O- and a molecular weight of 316.84 g/mol. Its IUPAC name is trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID66342288
Molecular FormulaC6H6BF3IN2O-
Molecular Weight316.84 g/mol
Exact Mass316.96
IUPAC Nametrifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1ncc(I)c(=O)n1C[B-](F)(F)F
InChIInChI=1S/C6H6BF3IN2O/c1-4-12-2-5(11)6(14)13(4)3-7(8,9)10/h2H,3H2,1H3/q-1
InChIKeyPJYWNDIGCLOJKH-UHFFFAOYSA-N
XLogP1.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 51.54
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

(5-Bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66307791
Trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66308248
3-(Difluoromethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340262
5-Iodo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66340272
3-(2,2-Difluoroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66342474
5-Iodo-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66342708
3-(2-Fluoroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 80694646
3-(3-Fluoropropyl)-5-iodo-2-methylpyrimidin-4-one
CID 81113788
5-Iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 115517832
Potassium (5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66307790
Potassium trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66308247
3-Ethyl-5-iodo-2-methylpyrimidin-4-one
CID 66340476

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (CID 66342288) is trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is Cc1ncc(I)c(=O)n1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is PJYWNDIGCLOJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF3IN2O/c1-4-12-2-5(11)6(14)13(4)3-7(8,9)10/h2H,3H2,1H3/q-1.
What are the key properties of trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide has a molecular weight of 316.84 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 66342288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).