3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one

C12H19N3O3 — CID 113451552

IUPAC3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCC2COC(C)(C)O2)c1=O
InChIInChI=1S/C12H19N3O3/c1-4-15-6-5-13-10(11(15)16)14-7-9-8-17-12(2,3)18-9/h5-6,9H,4,7-8H2,1-3H3,(H,13,14)
InChIKeyBIOJPXWHFOGXAL-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.83
Rot. Bonds4

About 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one (PubChem CID 113451552) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one
PubChem CID113451552
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NCC2COC(C)(C)O2)c1=O
InChIInChI=1S/C12H19N3O3/c1-4-15-6-5-13-10(11(15)16)14-7-9-8-17-12(2,3)18-9/h5-6,9H,4,7-8H2,1-3H3,(H,13,14)
InChIKeyBIOJPXWHFOGXAL-UHFFFAOYSA-N
XLogP0.83
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one (CID 113451552) is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one is CCn1ccnc(NCC2COC(C)(C)O2)c1=O.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one?
The InChIKey is BIOJPXWHFOGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-15-6-5-13-10(11(15)16)14-7-9-8-17-12(2,3)18-9/h5-6,9H,4,7-8H2,1-3H3,(H,13,14).
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one?
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one has a molecular weight of 253.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one is sourced from PubChem (CID 113451552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).