3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione

C22H15F2N5O4 — CID 155730255

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(-c3ccco3)cc21
InChIInChI=1S/C22H15F2N5O4/c1-28-16-9-12(17-3-2-8-32-17)5-7-15(16)21(30)29(22(28)31)11-14-6-4-13(10-25-14)19-26-27-20(33-19)18(23)24/h2-10,18H,11H2,1H3
InChIKeyRXZOZRYGPGQTST-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.39
Rot. Bonds5

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione (PubChem CID 155730255) has the molecular formula C22H15F2N5O4 and a molecular weight of 451.39 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione
PubChem CID155730255
Molecular FormulaC22H15F2N5O4
Molecular Weight451.39 g/mol
Exact Mass451.11
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(-c3ccco3)cc21
InChIInChI=1S/C22H15F2N5O4/c1-28-16-9-12(17-3-2-8-32-17)5-7-15(16)21(30)29(22(28)31)11-14-6-4-13(10-25-14)19-26-27-20(33-19)18(23)24/h2-10,18H,11H2,1H3
InChIKeyRXZOZRYGPGQTST-UHFFFAOYSA-N
XLogP3.39
TPSA108.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione (CID 155730255) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione is Cn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(-c3ccco3)cc21.
What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione?
The InChIKey is RXZOZRYGPGQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O4/c1-28-16-9-12(17-3-2-8-32-17)5-7-15(16)21(30)29(22(28)31)11-14-6-4-13(10-25-14)19-26-27-20(33-19)18(23)24/h2-10,18H,11H2,1H3.
What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione?
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione has a molecular weight of 451.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 155730255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).