N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

C31H32N4O5 — CID 162788068

IUPACN-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3cc(C)c(Oc4cccc5cccnc45)c(C)c3)c2cc1OCCOC
InChIInChI=1S/C31H32N4O5/c1-20-15-23(16-21(2)30(20)40-26-9-5-7-22-8-6-10-32-29(22)26)35-31-24-17-27(38-13-11-36-3)28(39-14-12-37-4)18-25(24)33-19-34-31/h5-10,15-19H,11-14H2,1-4H3,(H,33,34,35)
InChIKeyZPVLBMJMVUWCNR-UHFFFAOYSA-N
MW540.62 g/mol
LogP6.38
Rot. Bonds12

About N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (PubChem CID 162788068) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
PubChem CID162788068
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC NameN-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3cc(C)c(Oc4cccc5cccnc45)c(C)c3)c2cc1OCCOC
InChIInChI=1S/C31H32N4O5/c1-20-15-23(16-21(2)30(20)40-26-9-5-7-22-8-6-10-32-29(22)26)35-31-24-17-27(38-13-11-36-3)28(39-14-12-37-4)18-25(24)33-19-34-31/h5-10,15-19H,11-14H2,1-4H3,(H,33,34,35)
InChIKeyZPVLBMJMVUWCNR-UHFFFAOYSA-N
XLogP6.38
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The IUPAC name of N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (CID 162788068) is N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The canonical SMILES for N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is COCCOc1cc2ncnc(Nc3cc(C)c(Oc4cccc5cccnc45)c(C)c3)c2cc1OCCOC.
What is the InChIKey of N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The InChIKey is ZPVLBMJMVUWCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-20-15-23(16-21(2)30(20)40-26-9-5-7-22-8-6-10-32-29(22)26)35-31-24-17-27(38-13-11-36-3)28(39-14-12-37-4)18-25(24)33-19-34-31/h5-10,15-19H,11-14H2,1-4H3,(H,33,34,35).
What are the key properties of N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine has a molecular weight of 540.62 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-4-quinolin-8-yloxyphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is sourced from PubChem (CID 162788068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).