trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

C6H6BF3IN2O- — CID 66342461

IUPACtrifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1ncn(C[B-](F)(F)F)c(=O)c1I
InChIInChI=1S/C6H6BF3IN2O/c1-4-5(11)6(14)13(3-12-4)2-7(8,9)10/h3H,2H2,1H3/q-1
InChIKeyLSPHKDCFDGGEGY-UHFFFAOYSA-N
MW316.84 g/mol
LogP1.54
Rot. Bonds2

About trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide

trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (PubChem CID 66342461) has the molecular formula C6H6BF3IN2O- and a molecular weight of 316.84 g/mol. Its IUPAC name is trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
PubChem CID66342461
Molecular FormulaC6H6BF3IN2O-
Molecular Weight316.84 g/mol
Exact Mass316.96
IUPAC Nametrifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
SMILESCc1ncn(C[B-](F)(F)F)c(=O)c1I
InChIInChI=1S/C6H6BF3IN2O/c1-4-5(11)6(14)13(3-12-4)2-7(8,9)10/h3H,2H2,1H3/q-1
InChIKeyLSPHKDCFDGGEGY-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

Trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 63704137
(5-Bromo-4-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66308155
3-(2,2-Difluoroethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341090
5-Iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66341775
3-(Difluoromethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66342425
(4,5-Dimethyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 133680366
5-iodo-3,6-dimethyl-4(3H)-Pyrimidinone
CID 66342888
Potassium trifluoro-[(4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 63704136
Potassium trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66342460

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide (CID 66342461) is trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is Cc1ncn(C[B-](F)(F)F)c(=O)c1I.
What is the InChIKey of trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
The InChIKey is LSPHKDCFDGGEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF3IN2O/c1-4-5(11)6(14)13(3-12-4)2-7(8,9)10/h3H,2H2,1H3/q-1.
What are the key properties of trifluoro-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide?
trifluoro-[(5-iodo-4-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-4-methyl-6-oxopyrimidin-1-yl)methyl]boranuide is sourced from PubChem (CID 66342461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).