3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

C18H13F3N2O2 — CID 166336855

IUPAC3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)16-10-17(24)23(12-22-16)11-13-6-4-5-9-15(13)25-14-7-2-1-3-8-14/h1-10,12H,11H2
InChIKeyAROBMEBGAUSZRG-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.10
Rot. Bonds4

About 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 166336855) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID166336855
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)16-10-17(24)23(12-22-16)11-13-6-4-5-9-15(13)25-14-7-2-1-3-8-14/h1-10,12H,11H2
InChIKeyAROBMEBGAUSZRG-UHFFFAOYSA-N
XLogP4.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 166336855) is 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1Cc1ccccc1Oc1ccccc1.
What is the InChIKey of 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is AROBMEBGAUSZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)16-10-17(24)23(12-22-16)11-13-6-4-5-9-15(13)25-14-7-2-1-3-8-14/h1-10,12H,11H2.
What are the key properties of 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 346.31 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenoxyphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 166336855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).