ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate

C21H23N3O2 — CID 174697889

IUPACethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc3cccc(C(C)C)c3n2)c(C)c1
InChIInChI=1S/C21H23N3O2/c1-5-26-20(25)15-9-10-18(14(4)11-15)23-21-22-12-16-7-6-8-17(13(2)3)19(16)24-21/h6-13H,5H2,1-4H3,(H,22,23,24)
InChIKeyZWFMYMVKKXMTDZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.98
Rot. Bonds5

About ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate

ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate (PubChem CID 174697889) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate
PubChem CID174697889
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc3cccc(C(C)C)c3n2)c(C)c1
InChIInChI=1S/C21H23N3O2/c1-5-26-20(25)15-9-10-18(14(4)11-15)23-21-22-12-16-7-6-8-17(13(2)3)19(16)24-21/h6-13H,5H2,1-4H3,(H,22,23,24)
InChIKeyZWFMYMVKKXMTDZ-UHFFFAOYSA-N
XLogP4.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate (CID 174697889) is ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2ncc3cccc(C(C)C)c3n2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate?
The InChIKey is ZWFMYMVKKXMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-5-26-20(25)15-9-10-18(14(4)11-15)23-21-22-12-16-7-6-8-17(13(2)3)19(16)24-21/h6-13H,5H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate?
ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate has a molecular weight of 349.43 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[(8-propan-2-ylquinazolin-2-yl)amino]benzoate is sourced from PubChem (CID 174697889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).