[3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate

C22H17N3O2 — CID 1187612

IUPAC[3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C22H17N3O2/c1-15-7-2-3-10-18(15)22(26)27-17-9-6-8-16(13-17)25-21-19-11-4-5-12-20(19)23-14-24-21/h2-14H,1H3,(H,23,24,25)
InChIKeyAZYYNLJFNKDMLC-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.90
Rot. Bonds4

About [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate

[3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate (PubChem CID 1187612) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate
PubChem CID1187612
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name[3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C22H17N3O2/c1-15-7-2-3-10-18(15)22(26)27-17-9-6-8-16(13-17)25-21-19-11-4-5-12-20(19)23-14-24-21/h2-14H,1H3,(H,23,24,25)
InChIKeyAZYYNLJFNKDMLC-UHFFFAOYSA-N
XLogP4.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.90
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] 2-methylbenzoate?
The IUPAC name of [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate (CID 1187612) is [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate.
What is the SMILES notation for [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate?
The canonical SMILES for [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1cccc(Nc2ncnc3ccccc23)c1.
What is the InChIKey of [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate?
The InChIKey is AZYYNLJFNKDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-15-7-2-3-10-18(15)22(26)27-17-9-6-8-16(13-17)25-21-19-11-4-5-12-20(19)23-14-24-21/h2-14H,1H3,(H,23,24,25).
What are the key properties of [3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate?
[3-(quinazolin-4-ylamino)phenyl] 2-methylbenzoate has a molecular weight of 355.40 g/mol, XLogP of 4.90, 4 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] 2-methylbenzoate is sourced from PubChem (CID 1187612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).