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

C16H26N4O — CID 80841822

IUPAC4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC2CC3CCC2O3)c1CCC
InChIInChI=1S/C16H26N4O/c1-3-5-12-15(17-8-4-2)18-10-19-16(12)20-13-9-11-6-7-14(13)21-11/h10-11,13-14H,3-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyUPBGCIYFLWNRKK-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.98
Rot. Bonds7

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

4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine (PubChem CID 80841822) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine
PubChem CID80841822
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC2CC3CCC2O3)c1CCC
InChIInChI=1S/C16H26N4O/c1-3-5-12-15(17-8-4-2)18-10-19-16(12)20-13-9-11-6-7-14(13)21-11/h10-11,13-14H,3-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyUPBGCIYFLWNRKK-UHFFFAOYSA-N
XLogP2.98
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine (CID 80841822) is 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine is CCCNc1ncnc(NC2CC3CCC2O3)c1CCC.
What is the InChIKey of 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine?
The InChIKey is UPBGCIYFLWNRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-3-5-12-15(17-8-4-2)18-10-19-16(12)20-13-9-11-6-7-14(13)21-11/h10-11,13-14H,3-9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine?
4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine has a molecular weight of 290.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-N,5-dipropylpyrimidine-4,6-diamine is sourced from PubChem (CID 80841822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).