5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one

C9H13BrN2O2 — CID 66310715

IUPAC5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
SMILESCOCCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-7-11-6-8(10)9(13)12(7)4-3-5-14-2/h6H,3-5H2,1-2H3
InChIKeyCHPQRFSUDAGPTQ-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.35
Rot. Bonds4

About 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one

5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one (PubChem CID 66310715) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
PubChem CID66310715
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
SMILESCOCCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c1-7-11-6-8(10)9(13)12(7)4-3-5-14-2/h6H,3-5H2,1-2H3
InChIKeyCHPQRFSUDAGPTQ-UHFFFAOYSA-N
XLogP1.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.35
H-Bond Donors ≤ 50
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-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one (CID 66310715) is 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one is COCCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
The InChIKey is CHPQRFSUDAGPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-7-11-6-8(10)9(13)12(7)4-3-5-14-2/h6H,3-5H2,1-2H3.
What are the key properties of 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one has a molecular weight of 261.12 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methoxypropyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).