3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one

C11H18ClN3O — CID 106117410

IUPAC3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one
SMILESCCCC(CCCl)CNc1ncc[nH]c1=O
InChIInChI=1S/C11H18ClN3O/c1-2-3-9(4-5-12)8-15-10-11(16)14-7-6-13-10/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyAKLZBBBCJYMOTI-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.23
Rot. Bonds7

About 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one

3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one (PubChem CID 106117410) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one
PubChem CID106117410
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one
SMILESCCCC(CCCl)CNc1ncc[nH]c1=O
InChIInChI=1S/C11H18ClN3O/c1-2-3-9(4-5-12)8-15-10-11(16)14-7-6-13-10/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyAKLZBBBCJYMOTI-UHFFFAOYSA-N
XLogP2.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one?
The IUPAC name of 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one (CID 106117410) is 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one is CCCC(CCCl)CNc1ncc[nH]c1=O.
What is the InChIKey of 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one?
The InChIKey is AKLZBBBCJYMOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-2-3-9(4-5-12)8-15-10-11(16)14-7-6-13-10/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one?
3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one has a molecular weight of 243.74 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)pentylamino]-1H-pyrazin-2-one is sourced from PubChem (CID 106117410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).