2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one

C20H16ClF3N2O3 — CID 134565312

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(CO)c2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O3/c1-29-16-10-26(9-12-4-2-5-13(8-12)11-27)18(25-19(16)28)14-6-3-7-15(17(14)21)20(22,23)24/h2-8,10,27H,9,11H2,1H3
InChIKeyHXYLJLIUTFYZAY-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.13
Rot. Bonds5

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one

2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one (PubChem CID 134565312) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
PubChem CID134565312
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(CO)c2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O3/c1-29-16-10-26(9-12-4-2-5-13(8-12)11-27)18(25-19(16)28)14-6-3-7-15(17(14)21)20(22,23)24/h2-8,10,27H,9,11H2,1H3
InChIKeyHXYLJLIUTFYZAY-UHFFFAOYSA-N
XLogP4.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one (CID 134565312) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cccc(CO)c2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
The InChIKey is HXYLJLIUTFYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c1-29-16-10-26(9-12-4-2-5-13(8-12)11-27)18(25-19(16)28)14-6-3-7-15(17(14)21)20(22,23)24/h2-8,10,27H,9,11H2,1H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one has a molecular weight of 424.81 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134565312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).