5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one

C13H18BrClN2O2 — CID 114192359

IUPAC5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCCC1CCOCC1
InChIInChI=1S/C13H18BrClN2O2/c14-11-12(15)16-9-17(13(11)18)6-2-1-3-10-4-7-19-8-5-10/h9-10H,1-8H2
InChIKeyWUUBPFQEIYXWQC-UHFFFAOYSA-N
MW349.66 g/mol
LogP3.26
Rot. Bonds5

About 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one

5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one (PubChem CID 114192359) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one
PubChem CID114192359
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCCCC1CCOCC1
InChIInChI=1S/C13H18BrClN2O2/c14-11-12(15)16-9-17(13(11)18)6-2-1-3-10-4-7-19-8-5-10/h9-10H,1-8H2
InChIKeyWUUBPFQEIYXWQC-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 53.26
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-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one (CID 114192359) is 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCCCC1CCOCC1.
What is the InChIKey of 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
The InChIKey is WUUBPFQEIYXWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2/c14-11-12(15)16-9-17(13(11)18)6-2-1-3-10-4-7-19-8-5-10/h9-10H,1-8H2.
What are the key properties of 5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one has a molecular weight of 349.66 g/mol, XLogP of 3.26, 5 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-[4-(oxan-4-yl)butyl]pyrimidin-4-one is sourced from PubChem (CID 114192359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).