5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C8H8F3IN2O2 — CID 136890431

IUPAC5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C8H8F3IN2O2/c1-4-6(12)7(15)14-5(13-4)2-16-3-8(9,10)11/h2-3H2,1H3,(H,13,14,15)
InChIKeyJSEGLQWTRDZSAH-UHFFFAOYSA-N
MW348.06 g/mol
LogP1.76
Rot. Bonds3

About 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890431) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890431
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Name5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C8H8F3IN2O2/c1-4-6(12)7(15)14-5(13-4)2-16-3-8(9,10)11/h2-3H2,1H3,(H,13,14,15)
InChIKeyJSEGLQWTRDZSAH-UHFFFAOYSA-N
XLogP1.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890431) is 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is Cc1nc(COCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is JSEGLQWTRDZSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c1-4-6(12)7(15)14-5(13-4)2-16-3-8(9,10)11/h2-3H2,1H3,(H,13,14,15).
What are the key properties of 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 348.06 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).