3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol

C25H26N4O4 — CID 44532272

IUPAC3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol
SMILESCOc1cc2nc(NCCCO)nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C25H26N4O4/c1-31-22-15-20-21(16-23(22)32-2)28-25(26-13-6-14-30)29-24(20)27-17-9-11-19(12-10-17)33-18-7-4-3-5-8-18/h3-5,7-12,15-16,30H,6,13-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyQRJUOEMKJPQSTK-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.98
Rot. Bonds10

About 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol

3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol (PubChem CID 44532272) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol
PubChem CID44532272
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol
SMILESCOc1cc2nc(NCCCO)nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C25H26N4O4/c1-31-22-15-20-21(16-23(22)32-2)28-25(26-13-6-14-30)29-24(20)27-17-9-11-19(12-10-17)33-18-7-4-3-5-8-18/h3-5,7-12,15-16,30H,6,13-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyQRJUOEMKJPQSTK-UHFFFAOYSA-N
XLogP4.98
TPSA97.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol (CID 44532272) is 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol is COc1cc2nc(NCCCO)nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC.
What is the InChIKey of 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol?
The InChIKey is QRJUOEMKJPQSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-31-22-15-20-21(16-23(22)32-2)28-25(26-13-6-14-30)29-24(20)27-17-9-11-19(12-10-17)33-18-7-4-3-5-8-18/h3-5,7-12,15-16,30H,6,13-14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol?
3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol has a molecular weight of 446.51 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 44532272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).