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

C9H11F3N2O2 — CID 136890410

IUPAC4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)13-7(14-8(5)15)3-16-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15)
InChIKeyWKVMVRZELQIZQA-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.47
Rot. Bonds3

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

4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890410) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890410
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)13-7(14-8(5)15)3-16-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15)
InChIKeyWKVMVRZELQIZQA-UHFFFAOYSA-N
XLogP1.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136393861
4-hydroxy-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473469
4-hydroxy-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819702
4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055375
5-fluoro-2-(methoxymethyl)-4-methyl-1H-pyrimidin-6-one
CID 136228721
2-(1-ethoxyethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228728
2-(ethoxymethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228748
5-fluoro-4-methyl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 136228867
5-fluoro-2-(1-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136283827
4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842414
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 136842415
2-[2-(2,2-difluoroethoxy)ethyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136842430

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890410) is 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is Cc1nc(COCC(F)(F)F)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is WKVMVRZELQIZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-6(2)13-7(14-8(5)15)3-16-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 236.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).