3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H14N4O2 — CID 80653964

IUPAC3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCNc1cc(C)nc(CN2C(=O)C3CC3C2=O)n1
InChIInChI=1S/C12H14N4O2/c1-6-3-9(13-2)15-10(14-6)5-16-11(17)7-4-8(7)12(16)18/h3,7-8H,4-5H2,1-2H3,(H,13,14,15)
InChIKeySZKSCEHEOPZNDB-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.33
Rot. Bonds3

About 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 80653964) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID80653964
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCNc1cc(C)nc(CN2C(=O)C3CC3C2=O)n1
InChIInChI=1S/C12H14N4O2/c1-6-3-9(13-2)15-10(14-6)5-16-11(17)7-4-8(7)12(16)18/h3,7-8H,4-5H2,1-2H3,(H,13,14,15)
InChIKeySZKSCEHEOPZNDB-UHFFFAOYSA-N
XLogP0.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 80653964) is 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CNc1cc(C)nc(CN2C(=O)C3CC3C2=O)n1.
What is the InChIKey of 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SZKSCEHEOPZNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-6-3-9(13-2)15-10(14-6)5-16-11(17)7-4-8(7)12(16)18/h3,7-8H,4-5H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 246.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 80653964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).