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

C20H16ClF3N2O3 — CID 134565316

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1OCCO
InChIInChI=1S/C20H16ClF3N2O3/c21-17-14(7-4-8-15(17)20(22,23)24)18-25-19(28)16(29-10-9-27)12-26(18)11-13-5-2-1-3-6-13/h1-8,12,27H,9-11H2
InChIKeyFRSWGGOUDHKHFF-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.00
Rot. Bonds6

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one (PubChem CID 134565316) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one
PubChem CID134565316
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1OCCO
InChIInChI=1S/C20H16ClF3N2O3/c21-17-14(7-4-8-15(17)20(22,23)24)18-25-19(28)16(29-10-9-27)12-26(18)11-13-5-2-1-3-6-13/h1-8,12,27H,9-11H2
InChIKeyFRSWGGOUDHKHFF-UHFFFAOYSA-N
XLogP4.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
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-hydroxyethoxy)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one (CID 134565316) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one is O=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1OCCO.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one?
The InChIKey is FRSWGGOUDHKHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c21-17-14(7-4-8-15(17)20(22,23)24)18-25-19(28)16(29-10-9-27)12-26(18)11-13-5-2-1-3-6-13/h1-8,12,27H,9-11H2.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one has a molecular weight of 424.81 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 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-hydroxyethoxy)pyrimidin-4-one is sourced from PubChem (CID 134565316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).