3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one

C12H19N3O2 — CID 116608424

IUPAC3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one
SMILESCOc1nccnc1C(=O)CC(N)C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-12(2,3)9(13)7-8(16)10-11(17-4)15-6-5-14-10/h5-6,9H,7,13H2,1-4H3
InChIKeyDDTCKDUIIYYELU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.43
Rot. Bonds4

About 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one

3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 116608424) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one
PubChem CID116608424
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one
SMILESCOc1nccnc1C(=O)CC(N)C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-12(2,3)9(13)7-8(16)10-11(17-4)15-6-5-14-10/h5-6,9H,7,13H2,1-4H3
InChIKeyDDTCKDUIIYYELU-UHFFFAOYSA-N
XLogP1.43
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one (CID 116608424) is 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one is COc1nccnc1C(=O)CC(N)C(C)(C)C.
What is the InChIKey of 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is DDTCKDUIIYYELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)9(13)7-8(16)10-11(17-4)15-6-5-14-10/h5-6,9H,7,13H2,1-4H3.
What are the key properties of 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one?
3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 116608424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).