5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one

C8H11BrClN3O — CID 136971852

IUPAC5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CCl)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrClN3O/c1-2-5(3-10)13-7-6(9)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyOANYBFYCOWEELQ-UHFFFAOYSA-N
MW280.55 g/mol
LogP1.96
Rot. Bonds4

About 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136971852) has the molecular formula C8H11BrClN3O and a molecular weight of 280.55 g/mol. Its IUPAC name is 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136971852
Molecular FormulaC8H11BrClN3O
Molecular Weight280.55 g/mol
Exact Mass278.98
IUPAC Name5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CCl)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrClN3O/c1-2-5(3-10)13-7-6(9)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyOANYBFYCOWEELQ-UHFFFAOYSA-N
XLogP1.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one (CID 136971852) is 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one is CCC(CCl)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is OANYBFYCOWEELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3O/c1-2-5(3-10)13-7-6(9)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 280.55 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-chlorobutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).