5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one

C10H16BrN3O2 — CID 66308728

IUPAC5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one
SMILESCOCCCNCCn1cncc(Br)c1=O
InChIInChI=1S/C10H16BrN3O2/c1-16-6-2-3-12-4-5-14-8-13-7-9(11)10(14)15/h7-8,12H,2-6H2,1H3
InChIKeyQQWUCIDLPQPDCH-UHFFFAOYSA-N
MW290.16 g/mol
LogP0.63
Rot. Bonds7

About 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one

5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one (PubChem CID 66308728) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one
PubChem CID66308728
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one
SMILESCOCCCNCCn1cncc(Br)c1=O
InChIInChI=1S/C10H16BrN3O2/c1-16-6-2-3-12-4-5-14-8-13-7-9(11)10(14)15/h7-8,12H,2-6H2,1H3
InChIKeyQQWUCIDLPQPDCH-UHFFFAOYSA-N
XLogP0.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one (CID 66308728) is 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one is COCCCNCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one?
The InChIKey is QQWUCIDLPQPDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-16-6-2-3-12-4-5-14-8-13-7-9(11)10(14)15/h7-8,12H,2-6H2,1H3.
What are the key properties of 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one has a molecular weight of 290.16 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-methoxypropylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).