5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one

C9H10BrN3O — CID 66308104

IUPAC5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one
SMILESC#CCNCCn1cncc(Br)c1=O
InChIInChI=1S/C9H10BrN3O/c1-2-3-11-4-5-13-7-12-6-8(10)9(13)14/h1,6-7,11H,3-5H2
InChIKeyOOXTZFHTHWGGIQ-UHFFFAOYSA-N
MW256.10 g/mol
LogP0.23
Rot. Bonds4

About 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one

5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one (PubChem CID 66308104) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one
PubChem CID66308104
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one
SMILESC#CCNCCn1cncc(Br)c1=O
InChIInChI=1S/C9H10BrN3O/c1-2-3-11-4-5-13-7-12-6-8(10)9(13)14/h1,6-7,11H,3-5H2
InChIKeyOOXTZFHTHWGGIQ-UHFFFAOYSA-N
XLogP0.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one (CID 66308104) is 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one is C#CCNCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
The InChIKey is OOXTZFHTHWGGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c1-2-3-11-4-5-13-7-12-6-8(10)9(13)14/h1,6-7,11H,3-5H2.
What are the key properties of 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one has a molecular weight of 256.10 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(prop-2-ynylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).