2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole

C15H9F2N5O2 — CID 169290195

IUPAC2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cccc(OCc2ncc(-c3nnc(C(F)F)o3)cn2)c1
InChIInChI=1S/C15H9F2N5O2/c1-18-10-3-2-4-11(5-10)23-8-12-19-6-9(7-20-12)14-21-22-15(24-14)13(16)17/h2-7,13H,8H2
InChIKeyXRAAESUDJDLHOQ-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.59
Rot. Bonds5

About 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole (PubChem CID 169290195) has the molecular formula C15H9F2N5O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole
PubChem CID169290195
Molecular FormulaC15H9F2N5O2
Molecular Weight329.27 g/mol
Exact Mass329.07
IUPAC Name2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cccc(OCc2ncc(-c3nnc(C(F)F)o3)cn2)c1
InChIInChI=1S/C15H9F2N5O2/c1-18-10-3-2-4-11(5-10)23-8-12-19-6-9(7-20-12)14-21-22-15(24-14)13(16)17/h2-7,13H,8H2
InChIKeyXRAAESUDJDLHOQ-UHFFFAOYSA-N
XLogP3.59
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290341
2-(difluoromethyl)-5-(2-phenylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 162351204
2-(difluoromethyl)-5-[5-fluoro-6-(pyridin-3-yloxymethyl)-3-pyridinyl]-1,3,4-oxadiazole
CID 169290300
2-(difluoromethyl)-5-[6-(pyrimidin-5-yloxymethyl)-3-pyridinyl]-1,3,4-oxadiazole
CID 169290165
2-(difluoromethyl)-5-[2-[[1-(2,6-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-1,3,4-oxadiazole
CID 158256383
2-(difluoromethyl)-5-[3-fluoro-4-[[3-[2-(3-methylphenyl)ethynyl]phenoxy]methyl]phenyl]-1,3,4-oxadiazole
CID 178145929
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
CID 146676716
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
CID 146676715
6-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290155
2-(difluoromethyl)-5-[5-fluoro-6-(isoquinolin-8-yloxymethyl)-3-pyridinyl]-1,3,4-oxadiazole
CID 169290183
2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 178145906
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(3-fluorophenyl)cyclopropyl]pyrimidin-2-amine
CID 129032895

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole (CID 169290195) is 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole is [C-]#[N+]c1cccc(OCc2ncc(-c3nnc(C(F)F)o3)cn2)c1.
What is the InChIKey of 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole?
The InChIKey is XRAAESUDJDLHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N5O2/c1-18-10-3-2-4-11(5-10)23-8-12-19-6-9(7-20-12)14-21-22-15(24-14)13(16)17/h2-7,13H,8H2.
What are the key properties of 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole has a molecular weight of 329.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[2-[(3-isocyanophenoxy)methyl]pyrimidin-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 169290195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).