3-(3-chloropropyl)pyrimidin-4-one

C7H9ClN2O — CID 63768471

IUPAC3-(3-chloropropyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCCl
InChIInChI=1S/C7H9ClN2O/c8-3-1-5-10-6-9-4-2-7(10)11/h2,4,6H,1,3,5H2
InChIKeyNCKWJRSXGCHTTR-UHFFFAOYSA-N
MW172.62 g/mol
LogP0.87
Rot. Bonds3

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

3-(3-chloropropyl)pyrimidin-4-one (PubChem CID 63768471) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 3-(3-chloropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloropropyl)pyrimidin-4-one
PubChem CID63768471
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name3-(3-chloropropyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCCl
InChIInChI=1S/C7H9ClN2O/c8-3-1-5-10-6-9-4-2-7(10)11/h2,4,6H,1,3,5H2
InChIKeyNCKWJRSXGCHTTR-UHFFFAOYSA-N
XLogP0.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 50.87
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 3-(3-chloropropyl)pyrimidin-4-one?
The IUPAC name of 3-(3-chloropropyl)pyrimidin-4-one (CID 63768471) is 3-(3-chloropropyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-chloropropyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-chloropropyl)pyrimidin-4-one is O=c1ccncn1CCCCl.
What is the InChIKey of 3-(3-chloropropyl)pyrimidin-4-one?
The InChIKey is NCKWJRSXGCHTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c8-3-1-5-10-6-9-4-2-7(10)11/h2,4,6H,1,3,5H2.
What are the key properties of 3-(3-chloropropyl)pyrimidin-4-one?
3-(3-chloropropyl)pyrimidin-4-one has a molecular weight of 172.62 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)pyrimidin-4-one is sourced from PubChem (CID 63768471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).