5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C9H10F4N2O3 — CID 114204906

IUPAC5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)ncc1CO
InChIInChI=1S/C9H10F4N2O3/c10-8(11)9(12,13)4-18-3-6-14-1-5(2-16)7(17)15-6/h1,8,16H,2-4H2,(H,14,15,17)
InChIKeyCIORMFRTMGCGQX-UHFFFAOYSA-N
MW270.18 g/mol
LogP0.68
Rot. Bonds6

About 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 114204906) has the molecular formula C9H10F4N2O3 and a molecular weight of 270.18 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID114204906
Molecular FormulaC9H10F4N2O3
Molecular Weight270.18 g/mol
Exact Mass270.06
IUPAC Name5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)ncc1CO
InChIInChI=1S/C9H10F4N2O3/c10-8(11)9(12,13)4-18-3-6-14-1-5(2-16)7(17)15-6/h1,8,16H,2-4H2,(H,14,15,17)
InChIKeyCIORMFRTMGCGQX-UHFFFAOYSA-N
XLogP0.68
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylic acid
CID 103476106
5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103477021
6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylic acid
CID 113819999
5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 114204897
5-(hydroxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 130123874
2-(1-ethoxyethenyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 130280227

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 114204906) is 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)C(F)F)ncc1CO.
What is the InChIKey of 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is CIORMFRTMGCGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2O3/c10-8(11)9(12,13)4-18-3-6-14-1-5(2-16)7(17)15-6/h1,8,16H,2-4H2,(H,14,15,17).
What are the key properties of 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 270.18 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114204906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).