5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H11Cl2F3N4O2 — CID 137046910

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1noc(Cc2nc(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)n1
InChIInChI=1S/C16H11Cl2F3N4O2/c1-7-22-13(27-25-7)6-12-23-14(16(19,20)21)9(15(26)24-12)4-8-2-3-10(17)11(18)5-8/h2-3,5H,4,6H2,1H3,(H,23,24,26)
InChIKeyQPVSUHYJGZIMOD-UHFFFAOYSA-N
MW419.19 g/mol
LogP3.97
Rot. Bonds4

About 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046910) has the molecular formula C16H11Cl2F3N4O2 and a molecular weight of 419.19 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046910
Molecular FormulaC16H11Cl2F3N4O2
Molecular Weight419.19 g/mol
Exact Mass418.02
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1noc(Cc2nc(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)n1
InChIInChI=1S/C16H11Cl2F3N4O2/c1-7-22-13(27-25-7)6-12-23-14(16(19,20)21)9(15(26)24-12)4-8-2-3-10(17)11(18)5-8/h2-3,5H,4,6H2,1H3,(H,23,24,26)
InChIKeyQPVSUHYJGZIMOD-UHFFFAOYSA-N
XLogP3.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046910) is 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1noc(Cc2nc(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)n1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QPVSUHYJGZIMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O2/c1-7-22-13(27-25-7)6-12-23-14(16(19,20)21)9(15(26)24-12)4-8-2-3-10(17)11(18)5-8/h2-3,5H,4,6H2,1H3,(H,23,24,26).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 419.19 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).