3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one

C12H21N3O2 — CID 62928803

IUPAC3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCOCC(C)CNc1nccn(C(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-9(2)15-6-5-13-11(12(15)16)14-7-10(3)8-17-4/h5-6,9-10H,7-8H2,1-4H3,(H,13,14)
InChIKeyBGHXSQBYLCECBR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.52
Rot. Bonds6

About 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one

3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 62928803) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID62928803
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCOCC(C)CNc1nccn(C(C)C)c1=O
InChIInChI=1S/C12H21N3O2/c1-9(2)15-6-5-13-11(12(15)16)14-7-10(3)8-17-4/h5-6,9-10H,7-8H2,1-4H3,(H,13,14)
InChIKeyBGHXSQBYLCECBR-UHFFFAOYSA-N
XLogP1.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one (CID 62928803) is 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one is COCC(C)CNc1nccn(C(C)C)c1=O.
What is the InChIKey of 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is BGHXSQBYLCECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)15-6-5-13-11(12(15)16)14-7-10(3)8-17-4/h5-6,9-10H,7-8H2,1-4H3,(H,13,14).
What are the key properties of 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 239.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-2-methylpropyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62928803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).