5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one

C8H12BrN3O2 — CID 136772475

IUPAC5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCO)c1Br
InChIInChI=1S/C8H12BrN3O2/c9-6-7(10-3-1-2-4-13)11-5-12-8(6)14/h5,13H,1-4H2,(H2,10,11,12,14)
InChIKeyMIQNOXCIAWQTRZ-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.72
Rot. Bonds5

About 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one

5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one (PubChem CID 136772475) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
PubChem CID136772475
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCO)c1Br
InChIInChI=1S/C8H12BrN3O2/c9-6-7(10-3-1-2-4-13)11-5-12-8(6)14/h5,13H,1-4H2,(H2,10,11,12,14)
InChIKeyMIQNOXCIAWQTRZ-UHFFFAOYSA-N
XLogP0.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one (CID 136772475) is 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCO)c1Br.
What is the InChIKey of 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
The InChIKey is MIQNOXCIAWQTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c9-6-7(10-3-1-2-4-13)11-5-12-8(6)14/h5,13H,1-4H2,(H2,10,11,12,14).
What are the key properties of 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one?
5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one has a molecular weight of 262.11 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136772475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).