ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate

C24H21N3O2 — CID 23935083

IUPACethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1
InChIInChI=1S/C24H21N3O2/c1-3-29-24(28)18-12-14-19(15-13-18)25-23-20-6-4-5-7-21(20)26-22(27-23)17-10-8-16(2)9-11-17/h4-15H,3H2,1-2H3,(H,25,26,27)
InChIKeyVODIUFPFYDTEIP-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.53
Rot. Bonds5

About ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate

ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate (PubChem CID 23935083) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
PubChem CID23935083
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Nameethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1
InChIInChI=1S/C24H21N3O2/c1-3-29-24(28)18-12-14-19(15-13-18)25-23-20-6-4-5-7-21(20)26-22(27-23)17-10-8-16(2)9-11-17/h4-15H,3H2,1-2H3,(H,25,26,27)
InChIKeyVODIUFPFYDTEIP-UHFFFAOYSA-N
XLogP5.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate (CID 23935083) is ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate?
The InChIKey is VODIUFPFYDTEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-3-29-24(28)18-12-14-19(15-13-18)25-23-20-6-4-5-7-21(20)26-22(27-23)17-10-8-16(2)9-11-17/h4-15H,3H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate?
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate is sourced from PubChem (CID 23935083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).