6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine

C12H18N4O2 — CID 80714776

IUPAC6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine
SMILESCCOc1ncnc(NC2CC3CCC2O3)c1N
InChIInChI=1S/C12H18N4O2/c1-2-17-12-10(13)11(14-6-15-12)16-8-5-7-3-4-9(8)18-7/h6-9H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyZZIAFVNOMJQJSY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.19
Rot. Bonds4

About 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine

6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine (PubChem CID 80714776) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine
PubChem CID80714776
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine
SMILESCCOc1ncnc(NC2CC3CCC2O3)c1N
InChIInChI=1S/C12H18N4O2/c1-2-17-12-10(13)11(14-6-15-12)16-8-5-7-3-4-9(8)18-7/h6-9H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyZZIAFVNOMJQJSY-UHFFFAOYSA-N
XLogP1.19
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine (CID 80714776) is 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine is CCOc1ncnc(NC2CC3CCC2O3)c1N.
What is the InChIKey of 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine?
The InChIKey is ZZIAFVNOMJQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-2-17-12-10(13)11(14-6-15-12)16-8-5-7-3-4-9(8)18-7/h6-9H,2-5,13H2,1H3,(H,14,15,16).
What are the key properties of 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine?
6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine has a molecular weight of 250.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 80714776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).