1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one

C14H23BrN2O — CID 65006076

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one
SMILESCCCC(CBr)(CCC)Cn1cc(C)cnc1=O
InChIInChI=1S/C14H23BrN2O/c1-4-6-14(10-15,7-5-2)11-17-9-12(3)8-16-13(17)18/h8-9H,4-7,10-11H2,1-3H3
InChIKeyANGUCPRUROCTED-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.53
Rot. Bonds7

About 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one

1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one (PubChem CID 65006076) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one
PubChem CID65006076
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one
SMILESCCCC(CBr)(CCC)Cn1cc(C)cnc1=O
InChIInChI=1S/C14H23BrN2O/c1-4-6-14(10-15,7-5-2)11-17-9-12(3)8-16-13(17)18/h8-9H,4-7,10-11H2,1-3H3
InChIKeyANGUCPRUROCTED-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.53
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]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one (CID 65006076) is 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one is CCCC(CBr)(CCC)Cn1cc(C)cnc1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one?
The InChIKey is ANGUCPRUROCTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-6-14(10-15,7-5-2)11-17-9-12(3)8-16-13(17)18/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one?
1-[2-(bromomethyl)-2-propylpentyl]-5-methylpyrimidin-2-one has a molecular weight of 315.25 g/mol, XLogP of 3.53, 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]-5-methylpyrimidin-2-one is sourced from PubChem (CID 65006076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).