ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate

C22H18N4O2 — CID 127027207

IUPACethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIInChI=1S/C22H18N4O2/c1-2-28-22(27)16-6-5-7-17(14-16)24-21-18-8-3-4-9-19(18)25-20(26-21)15-10-12-23-13-11-15/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyHKNZMAXRYXBQMB-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.61
Rot. Bonds5

About ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate

ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate (PubChem CID 127027207) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
PubChem CID127027207
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Nameethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIInChI=1S/C22H18N4O2/c1-2-28-22(27)16-6-5-7-17(14-16)24-21-18-8-3-4-9-19(18)25-20(26-21)15-10-12-23-13-11-15/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyHKNZMAXRYXBQMB-UHFFFAOYSA-N
XLogP4.61
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate (CID 127027207) is ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1.
What is the InChIKey of ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
The InChIKey is HKNZMAXRYXBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-2-28-22(27)16-6-5-7-17(14-16)24-21-18-8-3-4-9-19(18)25-20(26-21)15-10-12-23-13-11-15/h3-14H,2H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 127027207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).