2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

C26H26ClN3O5 — CID 175809737

IUPAC2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)nc(N)c2cc1OCCOC
InChIInChI=1S/C26H26ClN3O5/c1-31-10-12-33-23-15-19-21(16-24(23)34-13-11-32-2)29-26(30-25(19)28)17-8-9-22(20(27)14-17)35-18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3,(H2,28,29,30)
InChIKeySPODGKWSPFZIIR-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.38
Rot. Bonds11

About 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (PubChem CID 175809737) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
PubChem CID175809737
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)nc(N)c2cc1OCCOC
InChIInChI=1S/C26H26ClN3O5/c1-31-10-12-33-23-15-19-21(16-24(23)34-13-11-32-2)29-26(30-25(19)28)17-8-9-22(20(27)14-17)35-18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3,(H2,28,29,30)
InChIKeySPODGKWSPFZIIR-UHFFFAOYSA-N
XLogP5.38
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.38
H-Bond Donors ≤ 51
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 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The IUPAC name of 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (CID 175809737) is 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.
What is the SMILES notation for 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The canonical SMILES for 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is COCCOc1cc2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)nc(N)c2cc1OCCOC.
What is the InChIKey of 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The InChIKey is SPODGKWSPFZIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-31-10-12-33-23-15-19-21(16-24(23)34-13-11-32-2)29-26(30-25(19)28)17-8-9-22(20(27)14-17)35-18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine has a molecular weight of 495.96 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-phenoxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is sourced from PubChem (CID 175809737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).