6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one

C6H4BrN3O — CID 170903679

IUPAC6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC=NC2=NC(Br)=CC12
InChIInChI=1S/C6H4BrN3O/c7-4-1-3-5(10-4)8-2-9-6(3)11/h1-3H,(H,8,9,10,11)
InChIKeyFBJJBNGZNRQLDC-UHFFFAOYSA-N
MW214.02 g/mol
LogP0.41
Rot. Bonds

About 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one

6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 170903679) has the molecular formula C6H4BrN3O and a molecular weight of 214.02 g/mol. Its IUPAC name is 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID170903679
Molecular FormulaC6H4BrN3O
Molecular Weight214.02 g/mol
Exact Mass212.95
IUPAC Name6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC=NC2=NC(Br)=CC12
InChIInChI=1S/C6H4BrN3O/c7-4-1-3-5(10-4)8-2-9-6(3)11/h1-3H,(H,8,9,10,11)
InChIKeyFBJJBNGZNRQLDC-UHFFFAOYSA-N
XLogP0.41
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.02
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 170903679) is 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one is O=C1NC=NC2=NC(Br)=CC12.
What is the InChIKey of 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FBJJBNGZNRQLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O/c7-4-1-3-5(10-4)8-2-9-6(3)11/h1-3H,(H,8,9,10,11).
What are the key properties of 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one?
6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 214.02 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 170903679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).