3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one

C10H16ClN3O — CID 114571361

IUPAC3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one
SMILESCC(C)CC(CCl)Nc1ncc[nH]c1=O
InChIInChI=1S/C10H16ClN3O/c1-7(2)5-8(6-11)14-9-10(15)13-4-3-12-9/h3-4,7-8H,5-6H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyDWXKOSVBDRHFOX-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.84
Rot. Bonds5

About 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one

3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one (PubChem CID 114571361) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one
PubChem CID114571361
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one
SMILESCC(C)CC(CCl)Nc1ncc[nH]c1=O
InChIInChI=1S/C10H16ClN3O/c1-7(2)5-8(6-11)14-9-10(15)13-4-3-12-9/h3-4,7-8H,5-6H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyDWXKOSVBDRHFOX-UHFFFAOYSA-N
XLogP1.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.84
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-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one?
The IUPAC name of 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one (CID 114571361) is 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one is CC(C)CC(CCl)Nc1ncc[nH]c1=O.
What is the InChIKey of 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one?
The InChIKey is DWXKOSVBDRHFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-7(2)5-8(6-11)14-9-10(15)13-4-3-12-9/h3-4,7-8H,5-6H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one?
3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one has a molecular weight of 229.71 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one is sourced from PubChem (CID 114571361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).