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

C21H18ClF3N2O2 — CID 134565314

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one
SMILESCC(C)Oc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C21H18ClF3N2O2/c1-13(2)29-17-12-27(11-14-7-4-3-5-8-14)19(26-20(17)28)15-9-6-10-16(18(15)22)21(23,24)25/h3-10,12-13H,11H2,1-2H3
InChIKeyJAUHJWSWSUJEFN-UHFFFAOYSA-N
MW422.83 g/mol
LogP5.42
Rot. Bonds5

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one (PubChem CID 134565314) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one
PubChem CID134565314
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one
SMILESCC(C)Oc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C21H18ClF3N2O2/c1-13(2)29-17-12-27(11-14-7-4-3-5-8-14)19(26-20(17)28)15-9-6-10-16(18(15)22)21(23,24)25/h3-10,12-13H,11H2,1-2H3
InChIKeyJAUHJWSWSUJEFN-UHFFFAOYSA-N
XLogP5.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.42
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-propan-2-yloxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one (CID 134565314) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one is CC(C)Oc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one?
The InChIKey is JAUHJWSWSUJEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c1-13(2)29-17-12-27(11-14-7-4-3-5-8-14)19(26-20(17)28)15-9-6-10-16(18(15)22)21(23,24)25/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one has a molecular weight of 422.83 g/mol, XLogP of 5.42, 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-propan-2-yloxypyrimidin-4-one is sourced from PubChem (CID 134565314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).