5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid

C12H19N3O3 — CID 114570600

IUPAC5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1ncc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-12(2,3)7-8(6-9(16)17)15-10-11(18)14-5-4-13-10/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyWHJKNBGHDSBXKK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.46
Rot. Bonds5

About 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid

5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid (PubChem CID 114570600) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid
PubChem CID114570600
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1ncc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-12(2,3)7-8(6-9(16)17)15-10-11(18)14-5-4-13-10/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyWHJKNBGHDSBXKK-UHFFFAOYSA-N
XLogP1.46
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-oxo-1H-pyrazin-3-yl)amino]butanamide
CID 115685000
2-[(2-oxo-1H-pyrazin-3-yl)amino]-N-propan-2-ylacetamide
CID 115650193
N-(2-methylpropyl)-2-[(2-oxo-1H-pyrazin-3-yl)amino]propanamide
CID 114569242
3-methoxy-2-[(2-oxo-1H-pyrazin-3-yl)amino]propanoic acid
CID 114570562
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrazin-2-one
CID 114986519
methyl 3-hydroxy-2-[(2-oxo-1H-pyrazin-3-yl)amino]propanoate
CID 114571199
3-[(1-amino-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one
CID 114570963
3-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrazin-2-one
CID 114571361
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-1H-pyrazin-2-one
CID 114569048
N,N-dimethyl-2-[(2-oxo-1H-pyrazin-3-yl)amino]propanamide
CID 115898862
3-[(1-amino-2,4-dimethylpentan-2-yl)amino]-1H-pyrazin-2-one
CID 114571037
3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one
CID 106154188

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid (CID 114570600) is 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid is CC(C)(C)CC(CC(=O)O)Nc1ncc[nH]c1=O.
What is the InChIKey of 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid?
The InChIKey is WHJKNBGHDSBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)7-8(6-9(16)17)15-10-11(18)14-5-4-13-10/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid?
5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(2-oxo-1H-pyrazin-3-yl)amino]hexanoic acid is sourced from PubChem (CID 114570600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).