5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one

C13H13BrN2O2 — CID 114676360

IUPAC5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCCc2ccccc2)c1Br
InChIInChI=1S/C13H13BrN2O2/c14-11-12(17)15-9-16-13(11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17)
InChIKeyUQCMBGOYZIQELI-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.54
Rot. Bonds5

About 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one

5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one (PubChem CID 114676360) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one
PubChem CID114676360
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCCc2ccccc2)c1Br
InChIInChI=1S/C13H13BrN2O2/c14-11-12(17)15-9-16-13(11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17)
InChIKeyUQCMBGOYZIQELI-UHFFFAOYSA-N
XLogP2.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[(3-methoxyphenyl)methoxy]-1H-pyrimidin-6-one
CID 114675867
5-bromo-4-phenyl-1H-pyrimidin-6-one
CID 135502028
5-bromo-4-[3-(methylaminomethyl)phenoxy]-1H-pyrimidin-6-one
CID 106486617
N-methyl-6-(3-phenylpropoxy)-7H-purin-2-amine
CID 114787552
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
[3-(3-phenylpropoxy)pyrazin-2-yl]methanamine
CID 62684504
5-bromo-4-(4-iodophenoxy)-1H-pyrimidin-6-one
CID 114574339
8-(3-phenylpropoxy)-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 127050455
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615
benzylethoxysilane
CID 66773279
3,5-dichloro-6-(3-phenylpropoxy)pyridin-2-amine
CID 102760880
4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979424

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one (CID 114676360) is 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCCCc2ccccc2)c1Br.
What is the InChIKey of 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one?
The InChIKey is UQCMBGOYZIQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-11-12(17)15-9-16-13(11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17).
What are the key properties of 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one?
5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one has a molecular weight of 309.16 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-phenylpropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).