5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C13H17N3O — CID 121020715

IUPAC5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1cc(N2CC3CC2CO3)nc(C2CC2)n1
InChIInChI=1S/C13H17N3O/c1-8-4-12(15-13(14-8)9-2-3-9)16-6-11-5-10(16)7-17-11/h4,9-11H,2-3,5-7H2,1H3
InChIKeyUHWVIBUETZORNO-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.64
Rot. Bonds2

About 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 121020715) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID121020715
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1cc(N2CC3CC2CO3)nc(C2CC2)n1
InChIInChI=1S/C13H17N3O/c1-8-4-12(15-13(14-8)9-2-3-9)16-6-11-5-10(16)7-17-11/h4,9-11H,2-3,5-7H2,1H3
InChIKeyUHWVIBUETZORNO-UHFFFAOYSA-N
XLogP1.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 121020715) is 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1cc(N2CC3CC2CO3)nc(C2CC2)n1.
What is the InChIKey of 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UHWVIBUETZORNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-4-12(15-13(14-8)9-2-3-9)16-6-11-5-10(16)7-17-11/h4,9-11H,2-3,5-7H2,1H3.
What are the key properties of 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 231.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropyl-6-methylpyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 121020715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).