5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one

C12H8ClF3N2O2 — CID 135470205

IUPAC5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-6-9(13)11(19)18-10(17-6)7-4-2-3-5-8(7)20-12(14,15)16/h2-5H,1H3,(H,17,18,19)
InChIKeyPAXWRKNFOCXVFX-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.30
Rot. Bonds2

About 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one

5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one (PubChem CID 135470205) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
PubChem CID135470205
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-6-9(13)11(19)18-10(17-6)7-4-2-3-5-8(7)20-12(14,15)16/h2-5H,1H3,(H,17,18,19)
InChIKeyPAXWRKNFOCXVFX-UHFFFAOYSA-N
XLogP3.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one (CID 135470205) is 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one is Cc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
The InChIKey is PAXWRKNFOCXVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-6-9(13)11(19)18-10(17-6)7-4-2-3-5-8(7)20-12(14,15)16/h2-5H,1H3,(H,17,18,19).
What are the key properties of 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one?
5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one has a molecular weight of 304.66 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135470205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).