1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one

C10H15BrN2O — CID 65012268

IUPAC1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one
SMILESCC(C)C(CBr)Cn1cccnc1=O
InChIInChI=1S/C10H15BrN2O/c1-8(2)9(6-11)7-13-5-3-4-12-10(13)14/h3-5,8-9H,6-7H2,1-2H3
InChIKeyTWPVQVRAZKBIQF-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.91
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one

1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one (PubChem CID 65012268) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one
PubChem CID65012268
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one
SMILESCC(C)C(CBr)Cn1cccnc1=O
InChIInChI=1S/C10H15BrN2O/c1-8(2)9(6-11)7-13-5-3-4-12-10(13)14/h3-5,8-9H,6-7H2,1-2H3
InChIKeyTWPVQVRAZKBIQF-UHFFFAOYSA-N
XLogP1.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.91
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)-3-methylbutyl]pyrimidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one (CID 65012268) is 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one is CC(C)C(CBr)Cn1cccnc1=O.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one?
The InChIKey is TWPVQVRAZKBIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-8(2)9(6-11)7-13-5-3-4-12-10(13)14/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one?
1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one has a molecular weight of 259.15 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]pyrimidin-2-one is sourced from PubChem (CID 65012268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).