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

C21H16N4O2 — CID 1418188

IUPACmethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)15-5-4-6-16(13-15)23-20-17-7-2-3-8-18(17)24-19(25-20)14-9-11-22-12-10-14/h2-13H,1H3,(H,23,24,25)
InChIKeyASQQSYXQQGXDBY-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.22
Rot. Bonds4

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

methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate (PubChem CID 1418188) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
PubChem CID1418188
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Namemethyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)15-5-4-6-16(13-15)23-20-17-7-2-3-8-18(17)24-19(25-20)14-9-11-22-12-10-14/h2-13H,1H3,(H,23,24,25)
InChIKeyASQQSYXQQGXDBY-UHFFFAOYSA-N
XLogP4.22
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
The IUPAC name of methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate (CID 1418188) is methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1.
What is the InChIKey of methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
The InChIKey is ASQQSYXQQGXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-27-21(26)15-5-4-6-16(13-15)23-20-17-7-2-3-8-18(17)24-19(25-20)14-9-11-22-12-10-14/h2-13H,1H3,(H,23,24,25).
What are the key properties of methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate?
methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate has a molecular weight of 356.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 1418188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).