2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C8H9F3N2O3 — CID 136922757

IUPAC2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(COCC(F)(F)F)nc(CO)[nH]1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)4-16-3-5-1-7(15)13-6(2-14)12-5/h1,14H,2-4H2,(H,12,13,15)
InChIKeyKIKVGYBFQWYFKF-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.34
Rot. Bonds4

About 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136922757) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136922757
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(COCC(F)(F)F)nc(CO)[nH]1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)4-16-3-5-1-7(15)13-6(2-14)12-5/h1,14H,2-4H2,(H,12,13,15)
InChIKeyKIKVGYBFQWYFKF-UHFFFAOYSA-N
XLogP0.34
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Bis(methoxymethyl)-4(3H)-pyrimidinone
CID 135800645
4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136035624
4-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288767
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136842435
4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842436
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890417
4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890418
5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890450
4-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890492
2-(hydroxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137101931

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136922757) is 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is O=c1cc(COCC(F)(F)F)nc(CO)[nH]1.
What is the InChIKey of 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is KIKVGYBFQWYFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c9-8(10,11)4-16-3-5-1-7(15)13-6(2-14)12-5/h1,14H,2-4H2,(H,12,13,15).
What are the key properties of 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 238.16 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136922757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).