N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine

C30H43N3O5 — CID 5330467

IUPACN-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCCCCCCCCCCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C30H43N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-38-29-27(36-4)17-22(18-28(29)37-5)33-30-23-19-25(34-2)26(35-3)20-24(23)31-21-32-30/h17-21H,6-16H2,1-5H3,(H,31,32,33)
InChIKeyBXNSSGHQMIEZHN-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.71
Rot. Bonds18

About N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine

N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 5330467) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID5330467
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC NameN-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCCCCCCCCCCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C30H43N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-38-29-27(36-4)17-22(18-28(29)37-5)33-30-23-19-25(34-2)26(35-3)20-24(23)31-21-32-30/h17-21H,6-16H2,1-5H3,(H,31,32,33)
InChIKeyBXNSSGHQMIEZHN-UHFFFAOYSA-N
XLogP7.71
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.71
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 N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine (CID 5330467) is N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine is CCCCCCCCCCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is BXNSSGHQMIEZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-38-29-27(36-4)17-22(18-28(29)37-5)33-30-23-19-25(34-2)26(35-3)20-24(23)31-21-32-30/h17-21H,6-16H2,1-5H3,(H,31,32,33).
What are the key properties of N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 525.69 g/mol, XLogP of 7.71, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dodecoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 5330467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).