4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one

C12H9F3N2O2 — CID 136802817

IUPAC4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2cc(=O)[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9F3N2O2/c1-19-8-4-2-3-7(5-8)9-6-10(18)17-11(16-9)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyOTCFAOLKQLJJGV-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.46
Rot. Bonds2

About 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one

4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136802817) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136802817
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2cc(=O)[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9F3N2O2/c1-19-8-4-2-3-7(5-8)9-6-10(18)17-11(16-9)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyOTCFAOLKQLJJGV-UHFFFAOYSA-N
XLogP2.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000859
4-(3-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025507
4-(3-methoxyphenyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 139270583
2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
2-anilino-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645510
4-(4-fluoro-3-methylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802815
4-pyrimidin-5-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000861
2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136741066
4-(3-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135762492
4-(2-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000862
5-(3-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2055225
3-(3-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135421750

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136802817) is 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is COc1cccc(-c2cc(=O)[nH]c(C(F)(F)F)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OTCFAOLKQLJJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-8-4-2-3-7(5-8)9-6-10(18)17-11(16-9)12(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 270.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136802817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).