3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

C21H15F3N4O3 — CID 70974593

IUPAC3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2ncn1CCOc1ncccn1
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)31-16-5-2-14(3-6-16)15-4-7-18-17(12-15)19(29)28(13-27-18)10-11-30-20-25-8-1-9-26-20/h1-9,12-13H,10-11H2
InChIKeyCITGHBDTTIZZJR-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.83
Rot. Bonds6

About 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (PubChem CID 70974593) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
PubChem CID70974593
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2ncn1CCOc1ncccn1
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)31-16-5-2-14(3-6-16)15-4-7-18-17(12-15)19(29)28(13-27-18)10-11-30-20-25-8-1-9-26-20/h1-9,12-13H,10-11H2
InChIKeyCITGHBDTTIZZJR-UHFFFAOYSA-N
XLogP3.83
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (CID 70974593) is 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2ncn1CCOc1ncccn1.
What is the InChIKey of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The InChIKey is CITGHBDTTIZZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-21(23,24)31-16-5-2-14(3-6-16)15-4-7-18-17(12-15)19(29)28(13-27-18)10-11-30-20-25-8-1-9-26-20/h1-9,12-13H,10-11H2.
What are the key properties of 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one has a molecular weight of 428.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-2-yloxyethyl)-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 70974593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).