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

C22H27N3O5 — CID 5330464

IUPACN-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H27N3O5/c1-6-7-8-30-21-19(28-4)9-14(10-20(21)29-5)25-22-15-11-17(26-2)18(27-3)12-16(15)23-13-24-22/h9-13H,6-8H2,1-5H3,(H,23,24,25)
InChIKeyZHIFGBYEQJQNRE-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.59
Rot. Bonds10

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

N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 5330464) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID5330464
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H27N3O5/c1-6-7-8-30-21-19(28-4)9-14(10-20(21)29-5)25-22-15-11-17(26-2)18(27-3)12-16(15)23-13-24-22/h9-13H,6-8H2,1-5H3,(H,23,24,25)
InChIKeyZHIFGBYEQJQNRE-UHFFFAOYSA-N
XLogP4.59
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.59
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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Related Compounds

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Erlotinib Hydrochloride
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N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
Tandutinib
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PD-153035
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CID 24756910

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine (CID 5330464) is N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine is CCCCOc1c(OC)cc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is ZHIFGBYEQJQNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-6-7-8-30-21-19(28-4)9-14(10-20(21)29-5)25-22-15-11-17(26-2)18(27-3)12-16(15)23-13-24-22/h9-13H,6-8H2,1-5H3,(H,23,24,25).
What are the key properties of N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine?
N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 413.47 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-3,5-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 5330464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).