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

C11H17N3O3 — CID 79026561

IUPAC3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCC2(O)CCOCC2)c1=O
InChIInChI=1S/C11H17N3O3/c1-14-5-4-12-9(10(14)15)13-8-11(16)2-6-17-7-3-11/h4-5,16H,2-3,6-8H2,1H3,(H,12,13)
InChIKeyGECXHNHCVSTPGK-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.27
Rot. Bonds3

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

3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one (PubChem CID 79026561) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one
PubChem CID79026561
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one
SMILESCn1ccnc(NCC2(O)CCOCC2)c1=O
InChIInChI=1S/C11H17N3O3/c1-14-5-4-12-9(10(14)15)13-8-11(16)2-6-17-7-3-11/h4-5,16H,2-3,6-8H2,1H3,(H,12,13)
InChIKeyGECXHNHCVSTPGK-UHFFFAOYSA-N
XLogP-0.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.27
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-methylpyrazin-2-one?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one (CID 79026561) is 3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one is Cn1ccnc(NCC2(O)CCOCC2)c1=O.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one?
The InChIKey is GECXHNHCVSTPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-14-5-4-12-9(10(14)15)13-8-11(16)2-6-17-7-3-11/h4-5,16H,2-3,6-8H2,1H3,(H,12,13).
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one?
3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one has a molecular weight of 239.27 g/mol, XLogP of -0.27, 3 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-methylpyrazin-2-one is sourced from PubChem (CID 79026561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).