[3-(quinazolin-4-ylamino)phenyl] acetate

C16H13N3O2 — CID 730977

IUPAC[3-(quinazolin-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C16H13N3O2/c1-11(20)21-13-6-4-5-12(9-13)19-16-14-7-2-3-8-15(14)17-10-18-16/h2-10H,1H3,(H,17,18,19)
InChIKeyFVMVCKUZJAMSPC-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.30
Rot. Bonds3

About [3-(quinazolin-4-ylamino)phenyl] acetate

[3-(quinazolin-4-ylamino)phenyl] acetate (PubChem CID 730977) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-(quinazolin-4-ylamino)phenyl] acetate.

Molecular Properties

Compound Name[3-(quinazolin-4-ylamino)phenyl] acetate
PubChem CID730977
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name[3-(quinazolin-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1cccc(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C16H13N3O2/c1-11(20)21-13-6-4-5-12(9-13)19-16-14-7-2-3-8-15(14)17-10-18-16/h2-10H,1H3,(H,17,18,19)
InChIKeyFVMVCKUZJAMSPC-UHFFFAOYSA-N
XLogP3.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(quinazolin-4-ylamino)phenyl] acetate?
The IUPAC name of [3-(quinazolin-4-ylamino)phenyl] acetate (CID 730977) is [3-(quinazolin-4-ylamino)phenyl] acetate.
What is the SMILES notation for [3-(quinazolin-4-ylamino)phenyl] acetate?
The canonical SMILES for [3-(quinazolin-4-ylamino)phenyl] acetate is CC(=O)Oc1cccc(Nc2ncnc3ccccc23)c1.
What is the InChIKey of [3-(quinazolin-4-ylamino)phenyl] acetate?
The InChIKey is FVMVCKUZJAMSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11(20)21-13-6-4-5-12(9-13)19-16-14-7-2-3-8-15(14)17-10-18-16/h2-10H,1H3,(H,17,18,19).
What are the key properties of [3-(quinazolin-4-ylamino)phenyl] acetate?
[3-(quinazolin-4-ylamino)phenyl] acetate has a molecular weight of 279.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(quinazolin-4-ylamino)phenyl] acetate is sourced from PubChem (CID 730977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).