3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one

C12H20ClN3O — CID 55184433

IUPAC3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)N(CCCl)c1nccn(C(C)C)c1=O
InChIInChI=1S/C12H20ClN3O/c1-9(2)15(7-5-13)11-12(17)16(10(3)4)8-6-14-11/h6,8-10H,5,7H2,1-4H3
InChIKeyXQWXFEODRVSRGD-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.28
Rot. Bonds5

About 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one

3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 55184433) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID55184433
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)N(CCCl)c1nccn(C(C)C)c1=O
InChIInChI=1S/C12H20ClN3O/c1-9(2)15(7-5-13)11-12(17)16(10(3)4)8-6-14-11/h6,8-10H,5,7H2,1-4H3
InChIKeyXQWXFEODRVSRGD-UHFFFAOYSA-N
XLogP2.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one (CID 55184433) is 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one is CC(C)N(CCCl)c1nccn(C(C)C)c1=O.
What is the InChIKey of 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is XQWXFEODRVSRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)15(7-5-13)11-12(17)16(10(3)4)8-6-14-11/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one?
3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 257.76 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloroethyl(propan-2-yl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 55184433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).