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

C20H21N3O4 — CID 153457514

IUPAC2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid
SMILESCC(C)(C)c1cccc(Nc2ncnc3cc(OCC(=O)O)c(O)cc23)c1
InChIInChI=1S/C20H21N3O4/c1-20(2,3)12-5-4-6-13(7-12)23-19-14-8-16(24)17(27-10-18(25)26)9-15(14)21-11-22-19/h4-9,11,24H,10H2,1-3H3,(H,25,26)(H,21,22,23)
InChIKeyAQBRPDYGQKWIRH-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.84
Rot. Bonds5

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

2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid (PubChem CID 153457514) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid
PubChem CID153457514
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid
SMILESCC(C)(C)c1cccc(Nc2ncnc3cc(OCC(=O)O)c(O)cc23)c1
InChIInChI=1S/C20H21N3O4/c1-20(2,3)12-5-4-6-13(7-12)23-19-14-8-16(24)17(27-10-18(25)26)9-15(14)21-11-22-19/h4-9,11,24H,10H2,1-3H3,(H,25,26)(H,21,22,23)
InChIKeyAQBRPDYGQKWIRH-UHFFFAOYSA-N
XLogP3.84
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyethoxy]acetic acid
CID 153457527
N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
CID 142379522
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
2-[4-(3-ethynylanilino)-7-hydroxyquinazolin-6-yl]oxyethyl 2,2-dimethylpropanoate
CID 153457534
7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
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-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
4-(3-ethynylanilino)-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-6-ol
CID 123639969
2-[7-methoxy-4-(3-methoxyanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163360022
2-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163359995
4-(3-hydroxyanilino)quinazoline-7-carboxylic acid;hydrochloride
CID 20982572

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid?
The IUPAC name of 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid (CID 153457514) is 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid is CC(C)(C)c1cccc(Nc2ncnc3cc(OCC(=O)O)c(O)cc23)c1.
What is the InChIKey of 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid?
The InChIKey is AQBRPDYGQKWIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(2,3)12-5-4-6-13(7-12)23-19-14-8-16(24)17(27-10-18(25)26)9-15(14)21-11-22-19/h4-9,11,24H,10H2,1-3H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid?
2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid has a molecular weight of 367.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butylanilino)-6-hydroxyquinazolin-7-yl]oxyacetic acid is sourced from PubChem (CID 153457514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).