1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one

C20H16ClF3N2O2 — CID 134565318

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-2-28-16-12-26(11-13-7-4-3-5-8-13)18(25-19(16)27)14-9-6-10-15(17(14)21)20(22,23)24/h3-10,12H,2,11H2,1H3
InChIKeyNOHGNMNWSFIZAL-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.03
Rot. Bonds5

About 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one (PubChem CID 134565318) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one
PubChem CID134565318
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one
SMILESCCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-2-28-16-12-26(11-13-7-4-3-5-8-13)18(25-19(16)27)14-9-6-10-15(17(14)21)20(22,23)24/h3-10,12H,2,11H2,1H3
InChIKeyNOHGNMNWSFIZAL-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one (CID 134565318) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one is CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one?
The InChIKey is NOHGNMNWSFIZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-2-28-16-12-26(11-13-7-4-3-5-8-13)18(25-19(16)27)14-9-6-10-15(17(14)21)20(22,23)24/h3-10,12H,2,11H2,1H3.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one has a molecular weight of 408.81 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethoxypyrimidin-4-one is sourced from PubChem (CID 134565318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).