5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one

C13H20Br2N2O — CID 66309546

IUPAC5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one
SMILESCCCC(CBr)(CCC)Cn1cncc(Br)c1=O
InChIInChI=1S/C13H20Br2N2O/c1-3-5-13(8-14,6-4-2)9-17-10-16-7-11(15)12(17)18/h7,10H,3-6,8-9H2,1-2H3
InChIKeyCQAOKDWKFZYFPT-UHFFFAOYSA-N
MW380.12 g/mol
LogP3.99
Rot. Bonds7

About 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one

5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one (PubChem CID 66309546) has the molecular formula C13H20Br2N2O and a molecular weight of 380.12 g/mol. Its IUPAC name is 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one
PubChem CID66309546
Molecular FormulaC13H20Br2N2O
Molecular Weight380.12 g/mol
Exact Mass377.99
IUPAC Name5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one
SMILESCCCC(CBr)(CCC)Cn1cncc(Br)c1=O
InChIInChI=1S/C13H20Br2N2O/c1-3-5-13(8-14,6-4-2)9-17-10-16-7-11(15)12(17)18/h7,10H,3-6,8-9H2,1-2H3
InChIKeyCQAOKDWKFZYFPT-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one (CID 66309546) is 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one is CCCC(CBr)(CCC)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
The InChIKey is CQAOKDWKFZYFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br2N2O/c1-3-5-13(8-14,6-4-2)9-17-10-16-7-11(15)12(17)18/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one?
5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one has a molecular weight of 380.12 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(bromomethyl)-2-propylpentyl]pyrimidin-4-one is sourced from PubChem (CID 66309546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).