3-(3-chloropropylamino)-1-propylpyrazin-2-one

C10H16ClN3O — CID 65030283

IUPAC3-(3-chloropropylamino)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCCl)c1=O
InChIInChI=1S/C10H16ClN3O/c1-2-7-14-8-6-13-9(10(14)15)12-5-3-4-11/h6,8H,2-5,7H2,1H3,(H,12,13)
InChIKeyXALNPKJUVSMFSA-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.69
Rot. Bonds6

About 3-(3-chloropropylamino)-1-propylpyrazin-2-one

3-(3-chloropropylamino)-1-propylpyrazin-2-one (PubChem CID 65030283) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-(3-chloropropylamino)-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-chloropropylamino)-1-propylpyrazin-2-one
PubChem CID65030283
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-(3-chloropropylamino)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(NCCCCl)c1=O
InChIInChI=1S/C10H16ClN3O/c1-2-7-14-8-6-13-9(10(14)15)12-5-3-4-11/h6,8H,2-5,7H2,1H3,(H,12,13)
InChIKeyXALNPKJUVSMFSA-UHFFFAOYSA-N
XLogP1.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloropropylamino)-1-propylpyrazin-2-one?
The IUPAC name of 3-(3-chloropropylamino)-1-propylpyrazin-2-one (CID 65030283) is 3-(3-chloropropylamino)-1-propylpyrazin-2-one.
What is the SMILES notation for 3-(3-chloropropylamino)-1-propylpyrazin-2-one?
The canonical SMILES for 3-(3-chloropropylamino)-1-propylpyrazin-2-one is CCCn1ccnc(NCCCCl)c1=O.
What is the InChIKey of 3-(3-chloropropylamino)-1-propylpyrazin-2-one?
The InChIKey is XALNPKJUVSMFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-2-7-14-8-6-13-9(10(14)15)12-5-3-4-11/h6,8H,2-5,7H2,1H3,(H,12,13).
What are the key properties of 3-(3-chloropropylamino)-1-propylpyrazin-2-one?
3-(3-chloropropylamino)-1-propylpyrazin-2-one has a molecular weight of 229.71 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylamino)-1-propylpyrazin-2-one is sourced from PubChem (CID 65030283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).