3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one

C12H18ClN3O — CID 66089237

IUPAC3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one
SMILESCC(CCCl)CNc1nccn(C2CC2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-9(4-5-13)8-15-11-12(17)16(7-6-14-11)10-2-3-10/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)
InChIKeyDROUYNQIJBRJDB-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.26
Rot. Bonds6

About 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one

3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one (PubChem CID 66089237) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one
PubChem CID66089237
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one
SMILESCC(CCCl)CNc1nccn(C2CC2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-9(4-5-13)8-15-11-12(17)16(7-6-14-11)10-2-3-10/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)
InChIKeyDROUYNQIJBRJDB-UHFFFAOYSA-N
XLogP2.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one?
The IUPAC name of 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one (CID 66089237) is 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one.
What is the SMILES notation for 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one?
The canonical SMILES for 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one is CC(CCCl)CNc1nccn(C2CC2)c1=O.
What is the InChIKey of 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one?
The InChIKey is DROUYNQIJBRJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9(4-5-13)8-15-11-12(17)16(7-6-14-11)10-2-3-10/h6-7,9-10H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one?
3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one has a molecular weight of 255.75 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylbutyl)amino]-1-cyclopropylpyrazin-2-one is sourced from PubChem (CID 66089237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).