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

C14H10ClFN4O2 — CID 135368934

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1ncccn1
InChIInChI=1S/C14H10ClFN4O2/c15-10-3-1-4-11(16)9(10)7-13-19-22-14(21)20(13)8-12-17-5-2-6-18-12/h1-6H,7-8H2
InChIKeyPBXCAMCDJVWCPA-UHFFFAOYSA-N
MW320.71 g/mol
LogP2.06
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one (PubChem CID 135368934) 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-2-ylmethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
PubChem CID135368934
Molecular FormulaC14H10ClFN4O2
Molecular Weight320.71 g/mol
Exact Mass320.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1Cc1ncccn1
InChIInChI=1S/C14H10ClFN4O2/c15-10-3-1-4-11(16)9(10)7-13-19-22-14(21)20(13)8-12-17-5-2-6-18-12/h1-6H,7-8H2
InChIKeyPBXCAMCDJVWCPA-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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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135369021
3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135368950
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 135371362
3-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1,2,4-oxadiazol-5-one
CID 135369026
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one
CID 135368878
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
CID 159522457
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465600
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-one
CID 135368967
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazin-2-one
CID 114561600
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-5-fluoroquinazoline
CID 55855492

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one (CID 135368934) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1Cc1ncccn1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is PBXCAMCDJVWCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O2/c15-10-3-1-4-11(16)9(10)7-13-19-22-14(21)20(13)8-12-17-5-2-6-18-12/h1-6H,7-8H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-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-2-ylmethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135368934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).