2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline

C22H23F2N3O — CID 66745147

IUPAC2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline
SMILESCc1cc(-c2ncc3c(F)cc(F)cc3n2)cc(C)c1OCCN1CCCC1
InChIInChI=1S/C22H23F2N3O/c1-14-9-16(10-15(2)21(14)28-8-7-27-5-3-4-6-27)22-25-13-18-19(24)11-17(23)12-20(18)26-22/h9-13H,3-8H2,1-2H3
InChIKeyZNEKNZLOEYKQJJ-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.67
Rot. Bonds5

About 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline

2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline (PubChem CID 66745147) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline
PubChem CID66745147
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline
SMILESCc1cc(-c2ncc3c(F)cc(F)cc3n2)cc(C)c1OCCN1CCCC1
InChIInChI=1S/C22H23F2N3O/c1-14-9-16(10-15(2)21(14)28-8-7-27-5-3-4-6-27)22-25-13-18-19(24)11-17(23)12-20(18)26-22/h9-13H,3-8H2,1-2H3
InChIKeyZNEKNZLOEYKQJJ-UHFFFAOYSA-N
XLogP4.67
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline?
The IUPAC name of 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline (CID 66745147) is 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline.
What is the SMILES notation for 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline?
The canonical SMILES for 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline is Cc1cc(-c2ncc3c(F)cc(F)cc3n2)cc(C)c1OCCN1CCCC1.
What is the InChIKey of 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline?
The InChIKey is ZNEKNZLOEYKQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-14-9-16(10-15(2)21(14)28-8-7-27-5-3-4-6-27)22-25-13-18-19(24)11-17(23)12-20(18)26-22/h9-13H,3-8H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline?
2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline has a molecular weight of 383.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-difluoroquinazoline is sourced from PubChem (CID 66745147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).