4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one

C14H21ClN4O2 — CID 90637772

IUPAC4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one
SMILESCN(C)c1cncc(OC2CCN(C(=O)CCCCl)C2)n1
InChIInChI=1S/C14H21ClN4O2/c1-18(2)12-8-16-9-13(17-12)21-11-5-7-19(10-11)14(20)4-3-6-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPSXQGECZRZYSDF-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.54
Rot. Bonds6

About 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one

4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one (PubChem CID 90637772) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one
PubChem CID90637772
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one
SMILESCN(C)c1cncc(OC2CCN(C(=O)CCCCl)C2)n1
InChIInChI=1S/C14H21ClN4O2/c1-18(2)12-8-16-9-13(17-12)21-11-5-7-19(10-11)14(20)4-3-6-15/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPSXQGECZRZYSDF-UHFFFAOYSA-N
XLogP1.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one (CID 90637772) is 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one is CN(C)c1cncc(OC2CCN(C(=O)CCCCl)C2)n1.
What is the InChIKey of 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one?
The InChIKey is PSXQGECZRZYSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-18(2)12-8-16-9-13(17-12)21-11-5-7-19(10-11)14(20)4-3-6-15/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one?
4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one has a molecular weight of 312.80 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 90637772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).