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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Related Compounds

3-[(2-amino-2-cyclopropylethyl)amino]-1-tert-butylpyrazin-2-one
CID 55243356
1-tert-butyl-3-(propan-2-ylamino)pyrazin-2-one
CID 62938769
3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]propanamide
CID 62940899
1-tert-butyl-3-[(2-chloro-3-methoxypropyl)amino]pyrazin-2-one
CID 65027121
methyl 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]acetate
CID 62938610
5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid
CID 104683131
1-tert-butyl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
CID 62938433
3-[(1-amino-2-methylpropan-2-yl)amino]-1-tert-butylpyrazin-2-one
CID 63194330
3-[(1-amino-2-methylbutan-2-yl)amino]-1-tert-butylpyrazin-2-one
CID 64549067
2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-N,N-dimethylacetamide
CID 62938265
1-tert-butyl-3-[(1-hydroxy-4-methylpentan-2-yl)amino]pyrazin-2-one
CID 62940206
3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one
CID 62929541

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).