(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate

C20H21N3O3 — CID 134271543

IUPAC(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
SMILESCOc1cc2ncnc(Nc3ccccc3)c2cc1OC(=O)C(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-20(2,3)19(24)26-17-10-14-15(11-16(17)25-4)21-12-22-18(14)23-13-8-6-5-7-9-13/h5-12H,1-4H3,(H,21,22,23)
InChIKeyLBJJQNLGXXAHLV-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.33
Rot. Bonds4

About (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate

(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate (PubChem CID 134271543) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
PubChem CID134271543
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
SMILESCOc1cc2ncnc(Nc3ccccc3)c2cc1OC(=O)C(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-20(2,3)19(24)26-17-10-14-15(11-16(17)25-4)21-12-22-18(14)23-13-8-6-5-7-9-13/h5-12H,1-4H3,(H,21,22,23)
InChIKeyLBJJQNLGXXAHLV-UHFFFAOYSA-N
XLogP4.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
(4-chloro-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 122446171
[4-(3-bromo-2-fluoroanilino)-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate
CID 122485643
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
N-(6,7-dimethoxyquinazolin-4-yl)-2,2-dimethylpropanamide
CID 155236083
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
CID 56658587
N-[(4-anilino-7-methoxyquinazolin-6-yl)carbamoyl]benzamide
CID 141449293
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267

Frequently Asked Questions

What is the IUPAC name of (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate (CID 134271543) is (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate is COc1cc2ncnc(Nc3ccccc3)c2cc1OC(=O)C(C)(C)C.
What is the InChIKey of (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate?
The InChIKey is LBJJQNLGXXAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)19(24)26-17-10-14-15(11-16(17)25-4)21-12-22-18(14)23-13-8-6-5-7-9-13/h5-12H,1-4H3,(H,21,22,23).
What are the key properties of (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate?
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate has a molecular weight of 351.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 134271543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).