3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile

C13H15N3O2 — CID 116902879

IUPAC3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2nccc(C3CCOCC3)n2)COC1
InChIInChI=1S/C13H15N3O2/c14-7-13(8-18-9-13)12-15-4-1-11(16-12)10-2-5-17-6-3-10/h1,4,10H,2-3,5-6,8-9H2
InChIKeyBIFGLZMBSDJIGG-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.16
Rot. Bonds2

About 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile

3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile (PubChem CID 116902879) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile
PubChem CID116902879
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2nccc(C3CCOCC3)n2)COC1
InChIInChI=1S/C13H15N3O2/c14-7-13(8-18-9-13)12-15-4-1-11(16-12)10-2-5-17-6-3-10/h1,4,10H,2-3,5-6,8-9H2
InChIKeyBIFGLZMBSDJIGG-UHFFFAOYSA-N
XLogP1.16
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile (CID 116902879) is 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile is N#CC1(c2nccc(C3CCOCC3)n2)COC1.
What is the InChIKey of 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
The InChIKey is BIFGLZMBSDJIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-7-13(8-18-9-13)12-15-4-1-11(16-12)10-2-5-17-6-3-10/h1,4,10H,2-3,5-6,8-9H2.
What are the key properties of 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile?
3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-4-yl)pyrimidin-2-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 116902879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).