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

C9H10F3IN2O3 — CID 136890450

IUPAC5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C9H10F3IN2O3/c1-17-2-5-7(13)8(16)15-6(14-5)3-18-4-9(10,11)12/h2-4H2,1H3,(H,14,15,16)
InChIKeyDESVALNBHNFYJK-UHFFFAOYSA-N
MW378.09 g/mol
LogP1.60
Rot. Bonds5

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

5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890450) has the molecular formula C9H10F3IN2O3 and a molecular weight of 378.09 g/mol. Its IUPAC name is 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890450
Molecular FormulaC9H10F3IN2O3
Molecular Weight378.09 g/mol
Exact Mass377.97
IUPAC Name5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C9H10F3IN2O3/c1-17-2-5-7(13)8(16)15-6(14-5)3-18-4-9(10,11)12/h2-4H2,1H3,(H,14,15,16)
InChIKeyDESVALNBHNFYJK-UHFFFAOYSA-N
XLogP1.60
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890450) is 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is COCc1nc(COCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is DESVALNBHNFYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O3/c1-17-2-5-7(13)8(16)15-6(14-5)3-18-4-9(10,11)12/h2-4H2,1H3,(H,14,15,16).
What are the key properties of 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 378.09 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).