2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate

C23H23N3O4 — CID 153457534

IUPAC2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(O)c(OCCOC(=O)C(C)(C)C)cc23)c1
InChIInChI=1S/C23H23N3O4/c1-5-15-7-6-8-16(11-15)26-21-17-12-20(19(27)13-18(17)24-14-25-21)29-9-10-30-22(28)23(2,3)4/h1,6-8,11-14,27H,9-10H2,2-4H3,(H,24,25,26)
InChIKeyVRYMICAZQZYKIG-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.03
Rot. Bonds6

About 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate

2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate (PubChem CID 153457534) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate
PubChem CID153457534
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate
SMILESC#Cc1cccc(Nc2ncnc3cc(O)c(OCCOC(=O)C(C)(C)C)cc23)c1
InChIInChI=1S/C23H23N3O4/c1-5-15-7-6-8-16(11-15)26-21-17-12-20(19(27)13-18(17)24-14-25-21)29-9-10-30-22(28)23(2,3)4/h1,6-8,11-14,27H,9-10H2,2-4H3,(H,24,25,26)
InChIKeyVRYMICAZQZYKIG-UHFFFAOYSA-N
XLogP4.03
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.03
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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Related Compounds

4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
4-(3-ethynylanilino)-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-6-ol
CID 123639969
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate (CID 153457534) is 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate is C#Cc1cccc(Nc2ncnc3cc(O)c(OCCOC(=O)C(C)(C)C)cc23)c1.
What is the InChIKey of 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate?
The InChIKey is VRYMICAZQZYKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-5-15-7-6-8-16(11-15)26-21-17-12-20(19(27)13-18(17)24-14-25-21)29-9-10-30-22(28)23(2,3)4/h1,6-8,11-14,27H,9-10H2,2-4H3,(H,24,25,26).
What are the key properties of 2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate?
2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate has a molecular weight of 405.45 g/mol, XLogP of 4.03, 6 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-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 153457534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).