5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one

C8H10BrClN2O2 — CID 114583447

IUPAC5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H10BrClN2O2/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyYWUXXGCODBTTIS-UHFFFAOYSA-N
MW281.54 g/mol
LogP1.70
Rot. Bonds4

About 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one

5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one (PubChem CID 114583447) has the molecular formula C8H10BrClN2O2 and a molecular weight of 281.54 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one
PubChem CID114583447
Molecular FormulaC8H10BrClN2O2
Molecular Weight281.54 g/mol
Exact Mass279.96
IUPAC Name5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H10BrClN2O2/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyYWUXXGCODBTTIS-UHFFFAOYSA-N
XLogP1.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.54
LogP ≤ 51.70
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-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one (CID 114583447) is 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one is COCCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one?
The InChIKey is YWUXXGCODBTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O2/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one has a molecular weight of 281.54 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3-methoxypropyl)pyrimidin-4-one is sourced from PubChem (CID 114583447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).