5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

C9H12BrN3O — CID 136679989

IUPAC5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O/c1-6(2)3-4-11-8-7(10)9(14)13-5-12-8/h3,5H,4H2,1-2H3,(H2,11,12,13,14)
InChIKeyIPIHKIHTCWXWDL-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.91
Rot. Bonds3

About 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 136679989) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
PubChem CID136679989
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O/c1-6(2)3-4-11-8-7(10)9(14)13-5-12-8/h3,5H,4H2,1-2H3,(H2,11,12,13,14)
InChIKeyIPIHKIHTCWXWDL-UHFFFAOYSA-N
XLogP1.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (CID 136679989) is 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is CC(C)=CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is IPIHKIHTCWXWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-6(2)3-4-11-8-7(10)9(14)13-5-12-8/h3,5H,4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 258.12 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136679989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).