5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one

C11H17BrN2O3 — CID 66310402

IUPAC5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one
SMILESCCOC(CCn1cncc(Br)c1=O)OCC
InChIInChI=1S/C11H17BrN2O3/c1-3-16-10(17-4-2)5-6-14-8-13-7-9(12)11(14)15/h7-8,10H,3-6H2,1-2H3
InChIKeyZMQBXHSZXDHFES-UHFFFAOYSA-N
MW305.17 g/mol
LogP1.79
Rot. Bonds7

About 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one

5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one (PubChem CID 66310402) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one
PubChem CID66310402
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one
SMILESCCOC(CCn1cncc(Br)c1=O)OCC
InChIInChI=1S/C11H17BrN2O3/c1-3-16-10(17-4-2)5-6-14-8-13-7-9(12)11(14)15/h7-8,10H,3-6H2,1-2H3
InChIKeyZMQBXHSZXDHFES-UHFFFAOYSA-N
XLogP1.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.79
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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Related Compounds

3-(3,3-Diethoxypropyl)pyrimidin-4-one
CID 63769542
3-(3,3-Diethoxypropyl)-5-iodopyrimidin-4-one
CID 66307827
Ethyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate
CID 66307857
5-Bromo-3-(2,2-diethoxyethyl)pyrimidin-4-one
CID 66307869
5-Bromo-3-(2,2-dimethoxyethyl)pyrimidin-4-one
CID 66308079
5-Bromo-3-(3,3-diethoxypropyl)-2-methylpyrimidin-4-one
CID 66308604
5-Bromo-3-(3-methoxypropyl)pyrimidin-4-one
CID 66308917
5-Bromo-3-(2,2-diethoxyethyl)-2-methylpyrimidin-4-one
CID 66309031
5-Bromo-3-(3,3-diethoxypropyl)-6-methylpyrimidin-4-one
CID 66310456
5-Bromo-3-(3-ethoxypropyl)pyrimidin-4-one
CID 66310848
5-Bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one
CID 66474955
5-Bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methylpyrimidin-4-one
CID 66474957

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one (CID 66310402) is 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one is CCOC(CCn1cncc(Br)c1=O)OCC.
What is the InChIKey of 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one?
The InChIKey is ZMQBXHSZXDHFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-3-16-10(17-4-2)5-6-14-8-13-7-9(12)11(14)15/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one?
5-bromo-3-(3,3-diethoxypropyl)pyrimidin-4-one has a molecular weight of 305.17 g/mol, XLogP of 1.79, 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)pyrimidin-4-one is sourced from PubChem (CID 66310402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).