(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone

C21H17N5O2 — CID 121187438

IUPAC(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C21H17N5O2/c27-20(26-12-16(13-26)24-21-22-9-4-10-23-21)15-7-8-18-17(11-15)19(28-25-18)14-5-2-1-3-6-14/h1-11,16H,12-13H2,(H,22,23,24)
InChIKeyWVGOWBHYBHRWEL-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.22
Rot. Bonds4

About (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone

(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone (PubChem CID 121187438) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
PubChem CID121187438
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC(Nc2ncccn2)C1
InChIInChI=1S/C21H17N5O2/c27-20(26-12-16(13-26)24-21-22-9-4-10-23-21)15-7-8-18-17(11-15)19(28-25-18)14-5-2-1-3-6-14/h1-11,16H,12-13H2,(H,22,23,24)
InChIKeyWVGOWBHYBHRWEL-UHFFFAOYSA-N
XLogP3.22
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
The IUPAC name of (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone (CID 121187438) is (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone.
What is the SMILES notation for (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
The canonical SMILES for (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone is O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC(Nc2ncccn2)C1.
What is the InChIKey of (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
The InChIKey is WVGOWBHYBHRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c27-20(26-12-16(13-26)24-21-22-9-4-10-23-21)15-7-8-18-17(11-15)19(28-25-18)14-5-2-1-3-6-14/h1-11,16H,12-13H2,(H,22,23,24).
What are the key properties of (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone?
(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone has a molecular weight of 371.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 121187438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).