3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one

C12H20ClN3O — CID 65037499

IUPAC3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCC(C)CCl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-9(2)8-16-5-4-14-11(12(16)17)15-7-10(3)6-13/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)
InChIKeyCTIBHGKCGBXHEF-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.19
Rot. Bonds6

About 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one

3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 65037499) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID65037499
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCC(C)CCl)c1=O
InChIInChI=1S/C12H20ClN3O/c1-9(2)8-16-5-4-14-11(12(16)17)15-7-10(3)6-13/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)
InChIKeyCTIBHGKCGBXHEF-UHFFFAOYSA-N
XLogP2.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one (CID 65037499) is 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(NCC(C)CCl)c1=O.
What is the InChIKey of 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is CTIBHGKCGBXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)8-16-5-4-14-11(12(16)17)15-7-10(3)6-13/h4-5,9-10H,6-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one?
3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 257.76 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylpropyl)amino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 65037499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).