5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one

C8H11BrN2O2 — CID 114676255

IUPAC5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one
SMILESCCC(C)Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyQVJYQORBNTZYQW-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.71
Rot. Bonds3

About 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one

5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one (PubChem CID 114676255) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one
PubChem CID114676255
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one
SMILESCCC(C)Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyQVJYQORBNTZYQW-UHFFFAOYSA-N
XLogP1.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-2-methylpropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586457
5-bromo-4-(2-propan-2-ylphenoxy)-1H-pyrimidin-6-one
CID 114676052
4-(3-aminopropoxy)-5-bromo-1H-pyrimidin-6-one
CID 114586369
6-[(2S)-butan-2-yl]oxy-7H-purine
CID 11819897
5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 137267563
5-bromo-4-(1-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 136972120
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-(1-chloropropan-2-ylsulfonyl)-1H-pyrimidin-6-one
CID 136971741
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(4-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956853
4-[(2-amino-3-ethylpentyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136817755
5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one
CID 114676360

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one (CID 114676255) is 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one is CCC(C)Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one?
The InChIKey is QVJYQORBNTZYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-3-5(2)13-8-6(9)7(12)10-4-11-8/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one?
5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one has a molecular weight of 247.09 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).