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

C23H16F2N6O3 — CID 155730212

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(-c3ccncc3)cc21
InChIInChI=1S/C23H16F2N6O3/c1-30-18-10-14(13-6-8-26-9-7-13)3-5-17(18)22(32)31(23(30)33)12-16-4-2-15(11-27-16)20-28-29-21(34-20)19(24)25/h2-11,19H,12H2,1H3
InChIKeyPDGNBDPXYGZKJW-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.19
Rot. Bonds5

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

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione (PubChem CID 155730212) has the molecular formula C23H16F2N6O3 and a molecular weight of 462.42 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione
PubChem CID155730212
Molecular FormulaC23H16F2N6O3
Molecular Weight462.42 g/mol
Exact Mass462.13
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(-c3ccncc3)cc21
InChIInChI=1S/C23H16F2N6O3/c1-30-18-10-14(13-6-8-26-9-7-13)3-5-17(18)22(32)31(23(30)33)12-16-4-2-15(11-27-16)20-28-29-21(34-20)19(24)25/h2-11,19H,12H2,1H3
InChIKeyPDGNBDPXYGZKJW-UHFFFAOYSA-N
XLogP3.19
TPSA108.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.19
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]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione?
The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione (CID 155730212) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione.
What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione?
The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione is Cn1c(=O)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c(=O)c2ccc(-c3ccncc3)cc21.
What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione?
The InChIKey is PDGNBDPXYGZKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6O3/c1-30-18-10-14(13-6-8-26-9-7-13)3-5-17(18)22(32)31(23(30)33)12-16-4-2-15(11-27-16)20-28-29-21(34-20)19(24)25/h2-11,19H,12H2,1H3.
What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione?
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione has a molecular weight of 462.42 g/mol, XLogP of 3.19, 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]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione is sourced from PubChem (CID 155730212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).