2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H11F3N2O2 — CID 137254828

IUPAC2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(Oc2c(C(F)(F)F)nc(C)[nH]c2=O)c1
InChIInChI=1S/C13H11F3N2O2/c1-7-4-3-5-9(6-7)20-10-11(13(14,15)16)17-8(2)18-12(10)19/h3-6H,1-2H3,(H,17,18,19)
InChIKeyCNKPQEPHCAFRSN-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.20
Rot. Bonds2

About 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137254828) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137254828
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cccc(Oc2c(C(F)(F)F)nc(C)[nH]c2=O)c1
InChIInChI=1S/C13H11F3N2O2/c1-7-4-3-5-9(6-7)20-10-11(13(14,15)16)17-8(2)18-12(10)19/h3-6H,1-2H3,(H,17,18,19)
InChIKeyCNKPQEPHCAFRSN-UHFFFAOYSA-N
XLogP3.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(3-methylphenoxy)-1H-pyrimidin-6-one
CID 134112517
4-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545032
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
1,2,3-tris(3-methylphenoxy)benzene
CID 139940681
[6-(3-methylphenoxy)-4-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 102721263
3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931292
6-chloro-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155463798
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
3,5-dimethyl-4-(3-methylphenoxy)-1H-pyrazole;ethane
CID 178008260
5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137045631

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137254828) is 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cccc(Oc2c(C(F)(F)F)nc(C)[nH]c2=O)c1.
What is the InChIKey of 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is CNKPQEPHCAFRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-7-4-3-5-9(6-7)20-10-11(13(14,15)16)17-8(2)18-12(10)19/h3-6H,1-2H3,(H,17,18,19).
What are the key properties of 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 284.24 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylphenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137254828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).