3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one

C13H23N3O3 — CID 107866306

IUPAC3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCC(CO)(CO)Nc1nccn(CC(C)C)c1=O
InChIInChI=1S/C13H23N3O3/c1-4-13(8-17,9-18)15-11-12(19)16(6-5-14-11)7-10(2)3/h5-6,10,17-18H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyXACPYECKEUBGSI-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.44
Rot. Bonds7

About 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one

3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 107866306) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID107866306
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one
SMILESCCC(CO)(CO)Nc1nccn(CC(C)C)c1=O
InChIInChI=1S/C13H23N3O3/c1-4-13(8-17,9-18)15-11-12(19)16(6-5-14-11)7-10(2)3/h5-6,10,17-18H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyXACPYECKEUBGSI-UHFFFAOYSA-N
XLogP0.44
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 106185827
3-(1-hydroxybutan-2-ylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 62940182
3-(butan-2-ylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 62939478
3-[2-(dimethylamino)propylamino]-1-(2-methylpropyl)pyrazin-2-one
CID 62938830
3-[[2-(dimethylamino)-2-methylpropyl]amino]-1-(2-methylpropyl)pyrazin-2-one
CID 55156417
1-(2-methylpropyl)-3-(pentylamino)pyrazin-2-one
CID 62940519
3-[2-(methylamino)ethylamino]-1-(2-methylpropyl)pyrazin-2-one
CID 62927277
3-(2-cyclobutylethylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 115883841
1-(2-methylpropyl)-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrazin-2-one
CID 115765269
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 114155564
N-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]acetamide
CID 55155069
N-tert-butyl-3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanamide
CID 115883760

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one (CID 107866306) is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one is CCC(CO)(CO)Nc1nccn(CC(C)C)c1=O.
What is the InChIKey of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is XACPYECKEUBGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-4-13(8-17,9-18)15-11-12(19)16(6-5-14-11)7-10(2)3/h5-6,10,17-18H,4,7-9H2,1-3H3,(H,14,15).
What are the key properties of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one?
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 269.34 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 107866306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).