5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one

C10H12BrN3O2 — CID 136956967

IUPAC5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CC3CCC2O3)c1Br
InChIInChI=1S/C10H12BrN3O2/c11-8-9(12-4-13-10(8)15)14-6-3-5-1-2-7(6)16-5/h4-7H,1-3H2,(H2,12,13,14,15)
InChIKeyCZLMUYMLRLRQCF-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.26
Rot. Bonds2

About 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956967) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136956967
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CC3CCC2O3)c1Br
InChIInChI=1S/C10H12BrN3O2/c11-8-9(12-4-13-10(8)15)14-6-3-5-1-2-7(6)16-5/h4-7H,1-3H2,(H2,12,13,14,15)
InChIKeyCZLMUYMLRLRQCF-UHFFFAOYSA-N
XLogP1.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one (CID 136956967) is 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CC3CCC2O3)c1Br.
What is the InChIKey of 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is CZLMUYMLRLRQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c11-8-9(12-4-13-10(8)15)14-6-3-5-1-2-7(6)16-5/h4-7H,1-3H2,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 286.13 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).