3-(4-chlorobutyl)pyrimidin-4-one

C8H11ClN2O — CID 63768649

IUPAC3-(4-chlorobutyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCCCl
InChIInChI=1S/C8H11ClN2O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,4,6H2
InChIKeySYTQVQZXUBBTOK-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.26
Rot. Bonds4

About 3-(4-chlorobutyl)pyrimidin-4-one

3-(4-chlorobutyl)pyrimidin-4-one (PubChem CID 63768649) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-(4-chlorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)pyrimidin-4-one
PubChem CID63768649
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-(4-chlorobutyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCCCl
InChIInChI=1S/C8H11ClN2O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,4,6H2
InChIKeySYTQVQZXUBBTOK-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)pyrimidin-4-one?
The IUPAC name of 3-(4-chlorobutyl)pyrimidin-4-one (CID 63768649) is 3-(4-chlorobutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobutyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobutyl)pyrimidin-4-one is O=c1ccncn1CCCCCl.
What is the InChIKey of 3-(4-chlorobutyl)pyrimidin-4-one?
The InChIKey is SYTQVQZXUBBTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h3,5,7H,1-2,4,6H2.
What are the key properties of 3-(4-chlorobutyl)pyrimidin-4-one?
3-(4-chlorobutyl)pyrimidin-4-one has a molecular weight of 186.64 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)pyrimidin-4-one is sourced from PubChem (CID 63768649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).