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

C10H13BrN4O — CID 80853659

IUPAC5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CC3CCC2O3)n1
InChIInChI=1S/C10H13BrN4O/c11-6-4-13-10(12)15-9(6)14-7-3-5-1-2-8(7)16-5/h4-5,7-8H,1-3H2,(H3,12,13,14,15)
InChIKeyFFYNHGKYPFPWGN-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.55
Rot. Bonds2

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

5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine (PubChem CID 80853659) has the molecular formula C10H13BrN4O and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine
PubChem CID80853659
Molecular FormulaC10H13BrN4O
Molecular Weight285.14 g/mol
Exact Mass284.03
IUPAC Name5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CC3CCC2O3)n1
InChIInChI=1S/C10H13BrN4O/c11-6-4-13-10(12)15-9(6)14-7-3-5-1-2-8(7)16-5/h4-5,7-8H,1-3H2,(H3,12,13,14,15)
InChIKeyFFYNHGKYPFPWGN-UHFFFAOYSA-N
XLogP1.55
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine (CID 80853659) is 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine is Nc1ncc(Br)c(NC2CC3CCC2O3)n1.
What is the InChIKey of 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine?
The InChIKey is FFYNHGKYPFPWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O/c11-6-4-13-10(12)15-9(6)14-7-3-5-1-2-8(7)16-5/h4-5,7-8H,1-3H2,(H3,12,13,14,15).
What are the key properties of 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine?
5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine has a molecular weight of 285.14 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80853659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).