3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one

C12H22N4O2 — CID 64541943

IUPAC3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one
SMILESCC(O)C(N)CNc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H22N4O2/c1-8(17)9(13)7-15-10-11(18)16(6-5-14-10)12(2,3)4/h5-6,8-9,17H,7,13H2,1-4H3,(H,14,15)
InChIKeyAAPHYEWZLMBHQW-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.12
Rot. Bonds4

About 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one

3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one (PubChem CID 64541943) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one
PubChem CID64541943
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one
SMILESCC(O)C(N)CNc1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C12H22N4O2/c1-8(17)9(13)7-15-10-11(18)16(6-5-14-10)12(2,3)4/h5-6,8-9,17H,7,13H2,1-4H3,(H,14,15)
InChIKeyAAPHYEWZLMBHQW-UHFFFAOYSA-N
XLogP0.12
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one (CID 64541943) is 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one is CC(O)C(N)CNc1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one?
The InChIKey is AAPHYEWZLMBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-8(17)9(13)7-15-10-11(18)16(6-5-14-10)12(2,3)4/h5-6,8-9,17H,7,13H2,1-4H3,(H,14,15).
What are the key properties of 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one?
3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one has a molecular weight of 254.33 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxybutyl)amino]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 64541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).