5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one

C12H19BrN2O3 — CID 66310456

IUPAC5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one
SMILESCCOC(CCn1cnc(C)c(Br)c1=O)OCC
InChIInChI=1S/C12H19BrN2O3/c1-4-17-10(18-5-2)6-7-15-8-14-9(3)11(13)12(15)16/h8,10H,4-7H2,1-3H3
InChIKeyVAWHCODLOCYCSV-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.10
Rot. Bonds7

About 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one

5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one (PubChem CID 66310456) has the molecular formula C12H19BrN2O3 and a molecular weight of 319.20 g/mol. Its IUPAC name is 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one
PubChem CID66310456
Molecular FormulaC12H19BrN2O3
Molecular Weight319.20 g/mol
Exact Mass318.06
IUPAC Name5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one
SMILESCCOC(CCn1cnc(C)c(Br)c1=O)OCC
InChIInChI=1S/C12H19BrN2O3/c1-4-17-10(18-5-2)6-7-15-8-14-9(3)11(13)12(15)16/h8,10H,4-7H2,1-3H3
InChIKeyVAWHCODLOCYCSV-UHFFFAOYSA-N
XLogP2.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one (CID 66310456) is 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one is CCOC(CCn1cnc(C)c(Br)c1=O)OCC.
What is the InChIKey of 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one?
The InChIKey is VAWHCODLOCYCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3/c1-4-17-10(18-5-2)6-7-15-8-14-9(3)11(13)12(15)16/h8,10H,4-7H2,1-3H3.
What are the key properties of 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one?
5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one has a molecular weight of 319.20 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).