1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one

C15H25BrN2O — CID 65006269

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one
SMILESCCCC(CBr)(CCC)Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C15H25BrN2O/c1-5-7-15(10-16,8-6-2)11-18-13(4)9-12(3)17-14(18)19/h9H,5-8,10-11H2,1-4H3
InChIKeyJBDGUXBNCFPAJE-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.84
Rot. Bonds7

About 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one

1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 65006269) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one
PubChem CID65006269
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one
SMILESCCCC(CBr)(CCC)Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C15H25BrN2O/c1-5-7-15(10-16,8-6-2)11-18-13(4)9-12(3)17-14(18)19/h9H,5-8,10-11H2,1-4H3
InChIKeyJBDGUXBNCFPAJE-UHFFFAOYSA-N
XLogP3.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.84
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 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one (CID 65006269) is 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one is CCCC(CBr)(CCC)Cn1c(C)cc(C)nc1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is JBDGUXBNCFPAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-5-7-15(10-16,8-6-2)11-18-13(4)9-12(3)17-14(18)19/h9H,5-8,10-11H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one?
1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 329.28 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 65006269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).