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

C10H15BrN2O3 — CID 114675891

IUPAC5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one
SMILESCCCCOCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrN2O3/c1-2-3-4-15-5-6-16-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyZTNAOMUPHHSROI-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.73
Rot. Bonds7

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

5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one (PubChem CID 114675891) has the molecular formula C10H15BrN2O3 and a molecular weight of 291.14 g/mol. Its IUPAC name is 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one
PubChem CID114675891
Molecular FormulaC10H15BrN2O3
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Name5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one
SMILESCCCCOCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrN2O3/c1-2-3-4-15-5-6-16-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyZTNAOMUPHHSROI-UHFFFAOYSA-N
XLogP1.73
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.73
H-Bond Donors ≤ 51
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-(2-butoxyethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one (CID 114675891) is 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one is CCCCOCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one?
The InChIKey is ZTNAOMUPHHSROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3/c1-2-3-4-15-5-6-16-10-8(11)9(14)12-7-13-10/h7H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one?
5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one has a molecular weight of 291.14 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-butoxyethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114675891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).