tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate

C25H23N3O2 — CID 155537647

IUPACtert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C25H23N3O2/c1-25(2,3)30-24(29)18-13-15-19(16-14-18)26-23-20-11-7-8-12-21(20)27-22(28-23)17-9-5-4-6-10-17/h4-16H,1-3H3,(H,26,27,28)
InChIKeyXUZBSZZDWKAIED-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.00
Rot. Bonds4

About tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate

tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate (PubChem CID 155537647) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
PubChem CID155537647
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C25H23N3O2/c1-25(2,3)30-24(29)18-13-15-19(16-14-18)26-23-20-11-7-8-12-21(20)27-22(28-23)17-9-5-4-6-10-17/h4-16H,1-3H3,(H,26,27,28)
InChIKeyXUZBSZZDWKAIED-UHFFFAOYSA-N
XLogP6.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-amino-6,7,8,9-tetrahydro-2-methyl-4-phenylbenzo(1,8)naphthyridine-3-carboxylate
CID 6918662
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
Stk008107
CID 694929
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Ethyl 5-Amino-2-methyl-6,7,8,9-tetrahydrobenzo(b)(1,8)naphthyridine-3-carboxylate
CID 46861819
Methyl 5-Amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 46867254
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197
Methyl 4-((2,6-dimethylquinolin-4-yl)amino)benzoate hydrochloride
CID 2789795
Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401
(2,4-Diaminoquinazolin-6-yl)methyl benzoate
CID 487402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate (CID 155537647) is tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate?
The InChIKey is XUZBSZZDWKAIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-25(2,3)30-24(29)18-13-15-19(16-14-18)26-23-20-11-7-8-12-21(20)27-22(28-23)17-9-5-4-6-10-17/h4-16H,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate?
tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 155537647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).