5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

C8H8BrF3N2O2 — CID 106705703

IUPAC5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESCc1ncn(COCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C8H8BrF3N2O2/c1-5-6(9)7(15)14(3-13-5)4-16-2-8(10,11)12/h3H,2,4H2,1H3
InChIKeyAZUIHYYSUFBGJN-UHFFFAOYSA-N
MW301.06 g/mol
LogP1.85
Rot. Bonds3

About 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (PubChem CID 106705703) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
PubChem CID106705703
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESCc1ncn(COCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C8H8BrF3N2O2/c1-5-6(9)7(15)14(3-13-5)4-16-2-8(10,11)12/h3H,2,4H2,1H3
InChIKeyAZUIHYYSUFBGJN-UHFFFAOYSA-N
XLogP1.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4(3h)-one
CID 138756307
5-(Bromomethyl)-2-ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 68990283
5-Bromo-6-(difluoromethyl)-3-methyl-3,4-dihydropyrimidin-4-one
CID 129260660
5-Bromo-2-(2,2-difluoropropoxy)-3-methylpyrimidin-4-one
CID 157992189
5-Bromo-3-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 165470587
5-Bromo-6-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66307927
5-Bromo-6-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66308124
5-Bromo-3-(difluoromethyl)-6-methylpyrimidin-4-one
CID 66308963
5-Bromo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66310678
5-Bromo-6-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310899
5-Iodo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705706
5-Bromo-3-(2-methoxyethyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 165478521

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (CID 106705703) is 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is Cc1ncn(COCC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The InChIKey is AZUIHYYSUFBGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c1-5-6(9)7(15)14(3-13-5)4-16-2-8(10,11)12/h3H,2,4H2,1H3.
What are the key properties of 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one has a molecular weight of 301.06 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is sourced from PubChem (CID 106705703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).