2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid

C22H25N3O5 — CID 153457527

IUPAC2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid
SMILESCC(C)(C)c1cccc(Nc2ncnc3cc(OCCOCC(=O)O)c(O)cc23)c1
InChIInChI=1S/C22H25N3O5/c1-22(2,3)14-5-4-6-15(9-14)25-21-16-10-18(26)19(11-17(16)23-13-24-21)30-8-7-29-12-20(27)28/h4-6,9-11,13,26H,7-8,12H2,1-3H3,(H,27,28)(H,23,24,25)
InChIKeyFVQPZJWQXPARGA-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.86
Rot. Bonds8

About 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid

2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid (PubChem CID 153457527) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid
PubChem CID153457527
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid
SMILESCC(C)(C)c1cccc(Nc2ncnc3cc(OCCOCC(=O)O)c(O)cc23)c1
InChIInChI=1S/C22H25N3O5/c1-22(2,3)14-5-4-6-15(9-14)25-21-16-10-18(26)19(11-17(16)23-13-24-21)30-8-7-29-12-20(27)28/h4-6,9-11,13,26H,7-8,12H2,1-3H3,(H,27,28)(H,23,24,25)
InChIKeyFVQPZJWQXPARGA-UHFFFAOYSA-N
XLogP3.86
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid
CID 153457514
N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
CID 142379522
2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate
CID 153457534
4-(3-ethynylanilino)-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-6-ol
CID 123639969
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
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid (CID 153457527) is 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid is CC(C)(C)c1cccc(Nc2ncnc3cc(OCCOCC(=O)O)c(O)cc23)c1.
What is the InChIKey of 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid?
The InChIKey is FVQPZJWQXPARGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(2,3)14-5-4-6-15(9-14)25-21-16-10-18(26)19(11-17(16)23-13-24-21)30-8-7-29-12-20(27)28/h4-6,9-11,13,26H,7-8,12H2,1-3H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid?
2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid has a molecular weight of 411.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid is sourced from PubChem (CID 153457527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).