2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one

C16H13F2N3O3 — CID 167908841

IUPAC2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one
SMILESCOc1ccc2nc(-c3cccc(OCC(F)F)n3)[nH]c(=O)c2c1
InChIInChI=1S/C16H13F2N3O3/c1-23-9-5-6-11-10(7-9)16(22)21-15(20-11)12-3-2-4-14(19-12)24-8-13(17)18/h2-7,13H,8H2,1H3,(H,20,21,22)
InChIKeyCNDOOIWMWZEKAI-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.64
Rot. Bonds5

About 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one

2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one (PubChem CID 167908841) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one
PubChem CID167908841
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one
SMILESCOc1ccc2nc(-c3cccc(OCC(F)F)n3)[nH]c(=O)c2c1
InChIInChI=1S/C16H13F2N3O3/c1-23-9-5-6-11-10(7-9)16(22)21-15(20-11)12-3-2-4-14(19-12)24-8-13(17)18/h2-7,13H,8H2,1H3,(H,20,21,22)
InChIKeyCNDOOIWMWZEKAI-UHFFFAOYSA-N
XLogP2.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one (CID 167908841) is 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one is COc1ccc2nc(-c3cccc(OCC(F)F)n3)[nH]c(=O)c2c1.
What is the InChIKey of 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one?
The InChIKey is CNDOOIWMWZEKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-23-9-5-6-11-10(7-9)16(22)21-15(20-11)12-3-2-4-14(19-12)24-8-13(17)18/h2-7,13H,8H2,1H3,(H,20,21,22).
What are the key properties of 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one?
2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one has a molecular weight of 333.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoroethoxy)-2-pyridinyl]-6-methoxy-3H-quinazolin-4-one is sourced from PubChem (CID 167908841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).