3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine

C13H15N3O — CID 70421799

IUPAC3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine
SMILESCOCc1ccc2c(c1)N2.Cc1ccncn1
InChIInChI=1S/C8H9NO.C5H6N2/c1-10-5-6-2-3-7-8(4-6)9-7;1-5-2-3-6-4-7-5/h2-4,9H,5H2,1H3;2-4H,1H3
InChIKeyVNAYPOMQLOTEKI-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.68
Rot. Bonds2

About 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine

3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine (PubChem CID 70421799) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine.

Molecular Properties

Compound Name3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine
PubChem CID70421799
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine
SMILESCOCc1ccc2c(c1)N2.Cc1ccncn1
InChIInChI=1S/C8H9NO.C5H6N2/c1-10-5-6-2-3-7-8(4-6)9-7;1-5-2-3-6-4-7-5/h2-4,9H,5H2,1H3;2-4H,1H3
InChIKeyVNAYPOMQLOTEKI-UHFFFAOYSA-N
XLogP2.68
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine?
The IUPAC name of 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine (CID 70421799) is 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine.
What is the SMILES notation for 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine?
The canonical SMILES for 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine is COCc1ccc2c(c1)N2.Cc1ccncn1.
What is the InChIKey of 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine?
The InChIKey is VNAYPOMQLOTEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C5H6N2/c1-10-5-6-2-3-7-8(4-6)9-7;1-5-2-3-6-4-7-5/h2-4,9H,5H2,1H3;2-4H,1H3.
What are the key properties of 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine?
3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine has a molecular weight of 229.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine is sourced from PubChem (CID 70421799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).