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

C12H9F3N2O2 — CID 135841601

IUPAC2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H9F3N2O2/c1-19-8-4-2-7(3-5-8)11-16-9(12(13,14)15)6-10(18)17-11/h2-6H,1H3,(H,16,17,18)
InChIKeyHSYLIGBPUKUBNK-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.46
Rot. Bonds2

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

2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135841601) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135841601
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H9F3N2O2/c1-19-8-4-2-7(3-5-8)11-16-9(12(13,14)15)6-10(18)17-11/h2-6H,1H3,(H,16,17,18)
InChIKeyHSYLIGBPUKUBNK-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135841601) is 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is COc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is HSYLIGBPUKUBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-8-4-2-7(3-5-8)11-16-9(12(13,14)15)6-10(18)17-11/h2-6H,1H3,(H,16,17,18).
What are the key properties of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(4-methoxyphenyl)-4-(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 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135841601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).