5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C9H11F3N2O3 — CID 114204897

IUPAC5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)ncc1CO
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)5-17-2-1-7-13-3-6(4-15)8(16)14-7/h3,15H,1-2,4-5H2,(H,13,14,16)
InChIKeyTWSMPFWKZCPFOS-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.38
Rot. Bonds5

About 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 114204897) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID114204897
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)ncc1CO
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)5-17-2-1-7-13-3-6(4-15)8(16)14-7/h3,15H,1-2,4-5H2,(H,13,14,16)
InChIKeyTWSMPFWKZCPFOS-UHFFFAOYSA-N
XLogP0.38
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Hydroxymethyl)-2-methylpyrimidin-4-ol
CID 14779126
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid
CID 103150195
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 103150196
5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151252
5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 114204906
5-(hydroxymethyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 130123874
2-butyl-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 21691547
2-ethyl-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 126974108
5-(hydroxymethyl)-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 133614933
5-(hydroxymethyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 133664502
5-(hydroxymethyl)-2-(2-methylpropyl)-1H-pyrimidin-6-one
CID 133682563

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 114204897) is 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CCOCC(F)(F)F)ncc1CO.
What is the InChIKey of 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is TWSMPFWKZCPFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)5-17-2-1-7-13-3-6(4-15)8(16)14-7/h3,15H,1-2,4-5H2,(H,13,14,16).
What are the key properties of 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 252.19 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114204897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).