3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol

C21H18N4O2 — CID 71612575

IUPAC3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol
SMILESCOc1cc2ncnc(Nc3cccc(O)c3)c2cc1-c1ccc(N)cc1
InChIInChI=1S/C21H18N4O2/c1-27-20-11-19-18(10-17(20)13-5-7-14(22)8-6-13)21(24-12-23-19)25-15-3-2-4-16(26)9-15/h2-12,26H,22H2,1H3,(H,23,24,25)
InChIKeyPLMGQLOWNWVITJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.34
Rot. Bonds4

About 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol

3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol (PubChem CID 71612575) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol
PubChem CID71612575
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol
SMILESCOc1cc2ncnc(Nc3cccc(O)c3)c2cc1-c1ccc(N)cc1
InChIInChI=1S/C21H18N4O2/c1-27-20-11-19-18(10-17(20)13-5-7-14(22)8-6-13)21(24-12-23-19)25-15-3-2-4-16(26)9-15/h2-12,26H,22H2,1H3,(H,23,24,25)
InChIKeyPLMGQLOWNWVITJ-UHFFFAOYSA-N
XLogP4.34
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol (CID 71612575) is 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol is COc1cc2ncnc(Nc3cccc(O)c3)c2cc1-c1ccc(N)cc1.
What is the InChIKey of 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol?
The InChIKey is PLMGQLOWNWVITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-27-20-11-19-18(10-17(20)13-5-7-14(22)8-6-13)21(24-12-23-19)25-15-3-2-4-16(26)9-15/h2-12,26H,22H2,1H3,(H,23,24,25).
What are the key properties of 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol?
3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol has a molecular weight of 358.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-aminophenyl)-7-methoxyquinazolin-4-yl]amino]phenol is sourced from PubChem (CID 71612575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).