1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone

C21H16N4O — CID 7721136

IUPAC1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIInChI=1S/C21H16N4O/c1-14(26)15-6-4-8-17(12-15)23-21-18-9-2-3-10-19(18)24-20(25-21)16-7-5-11-22-13-16/h2-13H,1H3,(H,23,24,25)
InChIKeyOKRMIOKQUOUFAU-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.64
Rot. Bonds4

About 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone

1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone (PubChem CID 7721136) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone
PubChem CID7721136
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIInChI=1S/C21H16N4O/c1-14(26)15-6-4-8-17(12-15)23-21-18-9-2-3-10-19(18)24-20(25-21)16-7-5-11-22-13-16/h2-13H,1H3,(H,23,24,25)
InChIKeyOKRMIOKQUOUFAU-UHFFFAOYSA-N
XLogP4.64
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone (CID 7721136) is 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.
What is the InChIKey of 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone?
The InChIKey is OKRMIOKQUOUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-14(26)15-6-4-8-17(12-15)23-21-18-9-2-3-10-19(18)24-20(25-21)16-7-5-11-22-13-16/h2-13H,1H3,(H,23,24,25).
What are the key properties of 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone?
1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone has a molecular weight of 340.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 7721136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).