2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one

C15H10F3N3O2 — CID 167774520

IUPAC2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccnc(OCC(F)F)c2)nc2cccc(F)c12
InChIInChI=1S/C15H10F3N3O2/c16-9-2-1-3-10-13(9)15(22)21-14(20-10)8-4-5-19-12(6-8)23-7-11(17)18/h1-6,11H,7H2,(H,20,21,22)
InChIKeyXDGDSFKAILXUFG-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.77
Rot. Bonds4

About 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one

2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one (PubChem CID 167774520) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one
PubChem CID167774520
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccnc(OCC(F)F)c2)nc2cccc(F)c12
InChIInChI=1S/C15H10F3N3O2/c16-9-2-1-3-10-13(9)15(22)21-14(20-10)8-4-5-19-12(6-8)23-7-11(17)18/h1-6,11H,7H2,(H,20,21,22)
InChIKeyXDGDSFKAILXUFG-UHFFFAOYSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one (CID 167774520) is 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one is O=c1[nH]c(-c2ccnc(OCC(F)F)c2)nc2cccc(F)c12.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one?
The InChIKey is XDGDSFKAILXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-9-2-1-3-10-13(9)15(22)21-14(20-10)8-4-5-19-12(6-8)23-7-11(17)18/h1-6,11H,7H2,(H,20,21,22).
What are the key properties of 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one?
2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one has a molecular weight of 321.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 167774520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).