6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one

C19H17N5O2 — CID 50991433

IUPAC6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one
SMILESCN1CC(n2cnc3ccc(-c4ccc5nc(N)oc5c4)cc3c2=O)C1
InChIInChI=1S/C19H17N5O2/c1-23-8-13(9-23)24-10-21-15-4-2-11(6-14(15)18(24)25)12-3-5-16-17(7-12)26-19(20)22-16/h2-7,10,13H,8-9H2,1H3,(H2,20,22)
InChIKeyGSMVKRABNWLMTP-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.27
Rot. Bonds2

About 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one

6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one (PubChem CID 50991433) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one
PubChem CID50991433
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one
SMILESCN1CC(n2cnc3ccc(-c4ccc5nc(N)oc5c4)cc3c2=O)C1
InChIInChI=1S/C19H17N5O2/c1-23-8-13(9-23)24-10-21-15-4-2-11(6-14(15)18(24)25)12-3-5-16-17(7-12)26-19(20)22-16/h2-7,10,13H,8-9H2,1H3,(H2,20,22)
InChIKeyGSMVKRABNWLMTP-UHFFFAOYSA-N
XLogP2.27
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one?
The IUPAC name of 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one (CID 50991433) is 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one.
What is the SMILES notation for 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one?
The canonical SMILES for 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one is CN1CC(n2cnc3ccc(-c4ccc5nc(N)oc5c4)cc3c2=O)C1.
What is the InChIKey of 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one?
The InChIKey is GSMVKRABNWLMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-23-8-13(9-23)24-10-21-15-4-2-11(6-14(15)18(24)25)12-3-5-16-17(7-12)26-19(20)22-16/h2-7,10,13H,8-9H2,1H3,(H2,20,22).
What are the key properties of 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one?
6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one has a molecular weight of 347.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1,3-benzoxazol-6-yl)-3-(1-methylazetidin-3-yl)quinazolin-4-one is sourced from PubChem (CID 50991433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).