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

C19H14ClF3N2O2 — CID 134565363

IUPAC1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(-c2cccc(Cl)c2C(F)(F)F)nc1=O
InChIInChI=1S/C19H14ClF3N2O2/c1-27-15-11-25(10-12-6-3-2-4-7-12)17(24-18(15)26)13-8-5-9-14(20)16(13)19(21,22)23/h2-9,11H,10H2,1H3
InChIKeyAGDUXFNUWGBZFL-UHFFFAOYSA-N
MW394.78 g/mol
LogP4.64
Rot. Bonds4

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

1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one (PubChem CID 134565363) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
PubChem CID134565363
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(-c2cccc(Cl)c2C(F)(F)F)nc1=O
InChIInChI=1S/C19H14ClF3N2O2/c1-27-15-11-25(10-12-6-3-2-4-7-12)17(24-18(15)26)13-8-5-9-14(20)16(13)19(21,22)23/h2-9,11H,10H2,1H3
InChIKeyAGDUXFNUWGBZFL-UHFFFAOYSA-N
XLogP4.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one (CID 134565363) is 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(-c2cccc(Cl)c2C(F)(F)F)nc1=O.
What is the InChIKey of 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one?
The InChIKey is AGDUXFNUWGBZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-27-15-11-25(10-12-6-3-2-4-7-12)17(24-18(15)26)13-8-5-9-14(20)16(13)19(21,22)23/h2-9,11H,10H2,1H3.
What are the key properties of 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one?
1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one has a molecular weight of 394.78 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134565363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).