N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine

C26H22FN5O3 — CID 53012908

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2nc(-c3nnc(-c4ccc(F)cc4)o3)nc3ccccc23)cc1OC
InChIInChI=1S/C26H22FN5O3/c1-33-21-12-7-16(15-22(21)34-2)13-14-28-23-19-5-3-4-6-20(19)29-24(30-23)26-32-31-25(35-26)17-8-10-18(27)11-9-17/h3-12,15H,13-14H2,1-2H3,(H,28,29,30)
InChIKeyVBZROEGURBKJLW-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.16
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine (PubChem CID 53012908) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
PubChem CID53012908
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2nc(-c3nnc(-c4ccc(F)cc4)o3)nc3ccccc23)cc1OC
InChIInChI=1S/C26H22FN5O3/c1-33-21-12-7-16(15-22(21)34-2)13-14-28-23-19-5-3-4-6-20(19)29-24(30-23)26-32-31-25(35-26)17-8-10-18(27)11-9-17/h3-12,15H,13-14H2,1-2H3,(H,28,29,30)
InChIKeyVBZROEGURBKJLW-UHFFFAOYSA-N
XLogP5.16
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine (CID 53012908) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine is COc1ccc(CCNc2nc(-c3nnc(-c4ccc(F)cc4)o3)nc3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
The InChIKey is VBZROEGURBKJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-33-21-12-7-16(15-22(21)34-2)13-14-28-23-19-5-3-4-6-20(19)29-24(30-23)26-32-31-25(35-26)17-8-10-18(27)11-9-17/h3-12,15H,13-14H2,1-2H3,(H,28,29,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine has a molecular weight of 471.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine is sourced from PubChem (CID 53012908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).