3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one

C14H10ClFN4O2 — CID 135369021

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1cncnc1
InChIInChI=1S/C14H10ClFN4O2/c15-11-2-1-3-12(16)10(11)4-13-19-22-14(21)20(13)7-9-5-17-8-18-6-9/h1-3,5-6,8H,4,7H2
InChIKeyZYCZUKKFVKAZAS-UHFFFAOYSA-N
MW320.71 g/mol
LogP2.06
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one (PubChem CID 135369021) has the molecular formula C14H10ClFN4O2 and a molecular weight of 320.71 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
PubChem CID135369021
Molecular FormulaC14H10ClFN4O2
Molecular Weight320.71 g/mol
Exact Mass320.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1cncnc1
InChIInChI=1S/C14H10ClFN4O2/c15-11-2-1-3-12(16)10(11)4-13-19-22-14(21)20(13)7-9-5-17-8-18-6-9/h1-3,5-6,8H,4,7H2
InChIKeyZYCZUKKFVKAZAS-UHFFFAOYSA-N
XLogP2.06
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one (CID 135369021) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1Cc1cncnc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is ZYCZUKKFVKAZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O2/c15-11-2-1-3-12(16)10(11)4-13-19-22-14(21)20(13)7-9-5-17-8-18-6-9/h1-3,5-6,8H,4,7H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 320.71 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135369021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).