7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C12H18N4O — CID 66210541

IUPAC7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCc1cc(NC2C(N)C3CCOC32)nc(C)n1
InChIInChI=1S/C12H18N4O/c1-6-5-9(15-7(2)14-6)16-11-10(13)8-3-4-17-12(8)11/h5,8,10-12H,3-4,13H2,1-2H3,(H,14,15,16)
InChIKeyATGXPXYXLFHCCR-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.62
Rot. Bonds2

About 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 66210541) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID66210541
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCc1cc(NC2C(N)C3CCOC32)nc(C)n1
InChIInChI=1S/C12H18N4O/c1-6-5-9(15-7(2)14-6)16-11-10(13)8-3-4-17-12(8)11/h5,8,10-12H,3-4,13H2,1-2H3,(H,14,15,16)
InChIKeyATGXPXYXLFHCCR-UHFFFAOYSA-N
XLogP0.62
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 66210541) is 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is Cc1cc(NC2C(N)C3CCOC32)nc(C)n1.
What is the InChIKey of 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is ATGXPXYXLFHCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-6-5-9(15-7(2)14-6)16-11-10(13)8-3-4-17-12(8)11/h5,8,10-12H,3-4,13H2,1-2H3,(H,14,15,16).
What are the key properties of 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 234.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 66210541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).