3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one

C13H21N3O3 — CID 81131338

IUPAC3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCC2(O)CCOCC2)c1=O
InChIInChI=1S/C13H21N3O3/c1-10(2)16-6-5-14-11(12(16)17)15-9-13(18)3-7-19-8-4-13/h5-6,10,18H,3-4,7-9H2,1-2H3,(H,14,15)
InChIKeyHDRRKZBWERJYGD-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.78
Rot. Bonds4

About 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one

3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one (PubChem CID 81131338) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one
PubChem CID81131338
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCC2(O)CCOCC2)c1=O
InChIInChI=1S/C13H21N3O3/c1-10(2)16-6-5-14-11(12(16)17)15-9-13(18)3-7-19-8-4-13/h5-6,10,18H,3-4,7-9H2,1-2H3,(H,14,15)
InChIKeyHDRRKZBWERJYGD-UHFFFAOYSA-N
XLogP0.78
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one (CID 81131338) is 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NCC2(O)CCOCC2)c1=O.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is HDRRKZBWERJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)16-6-5-14-11(12(16)17)15-9-13(18)3-7-19-8-4-13/h5-6,10,18H,3-4,7-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one?
3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 267.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyoxan-4-yl)methylamino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 81131338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).