1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one

C13H21N3O2 — CID 113313353

IUPAC1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCC2(CO)CC2)c1=O
InChIInChI=1S/C13H21N3O2/c1-12(2,3)16-7-6-14-10(11(16)18)15-8-13(9-17)4-5-13/h6-7,17H,4-5,8-9H2,1-3H3,(H,14,15)
InChIKeyOHFIJMCJXLDYHG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.18
Rot. Bonds4

About 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one

1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one (PubChem CID 113313353) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one
PubChem CID113313353
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCC2(CO)CC2)c1=O
InChIInChI=1S/C13H21N3O2/c1-12(2,3)16-7-6-14-10(11(16)18)15-8-13(9-17)4-5-13/h6-7,17H,4-5,8-9H2,1-3H3,(H,14,15)
InChIKeyOHFIJMCJXLDYHG-UHFFFAOYSA-N
XLogP1.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one (CID 113313353) is 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one is CC(C)(C)n1ccnc(NCC2(CO)CC2)c1=O.
What is the InChIKey of 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one?
The InChIKey is OHFIJMCJXLDYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-12(2,3)16-7-6-14-10(11(16)18)15-8-13(9-17)4-5-13/h6-7,17H,4-5,8-9H2,1-3H3,(H,14,15).
What are the key properties of 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one?
1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]pyrazin-2-one is sourced from PubChem (CID 113313353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).