2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride

C21H22ClN3O4 — CID 18924996

IUPAC2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21;/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24);1H
InChIKeyBUOXOWNQZVIETJ-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.17
Rot. Bonds9

About 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride

2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride (PubChem CID 18924996) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride
PubChem CID18924996
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21;/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24);1H
InChIKeyBUOXOWNQZVIETJ-UHFFFAOYSA-N
XLogP3.17
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride?
The IUPAC name of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride (CID 18924996) is 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride.
What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride?
The canonical SMILES for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1.Cl.
What is the InChIKey of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride?
The InChIKey is BUOXOWNQZVIETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.ClH/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21;/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24);1H.
What are the key properties of 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride?
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochloride is sourced from PubChem (CID 18924996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).