1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one

C22H21ClF3N3O2 — CID 134565320

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one
SMILESCN(C)CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C22H21ClF3N3O2/c1-28(2)11-12-31-18-14-29(13-15-7-4-3-5-8-15)20(27-21(18)30)16-9-6-10-17(19(16)23)22(24,25)26/h3-10,14H,11-13H2,1-2H3
InChIKeyXXCZNKVGAKEYBS-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.57
Rot. Bonds7

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one (PubChem CID 134565320) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one
PubChem CID134565320
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one
SMILESCN(C)CCOc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C22H21ClF3N3O2/c1-28(2)11-12-31-18-14-29(13-15-7-4-3-5-8-15)20(27-21(18)30)16-9-6-10-17(19(16)23)22(24,25)26/h3-10,14H,11-13H2,1-2H3
InChIKeyXXCZNKVGAKEYBS-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one (CID 134565320) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one is CN(C)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-[2-(dimethylamino)ethoxy]pyrimidin-4-one?
The InChIKey is XXCZNKVGAKEYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-28(2)11-12-31-18-14-29(13-15-7-4-3-5-8-15)20(27-21(18)30)16-9-6-10-17(19(16)23)22(24,25)26/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one has a molecular weight of 451.88 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)ethoxy]pyrimidin-4-one is sourced from PubChem (CID 134565320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).