3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one

C14H18N4O2 — CID 63759633

IUPAC3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one
SMILESCCOc1ccc(Nc2nccn(C)c2=O)cc1CN
InChIInChI=1S/C14H18N4O2/c1-3-20-12-5-4-11(8-10(12)9-15)17-13-14(19)18(2)7-6-16-13/h4-8H,3,9,15H2,1-2H3,(H,16,17)
InChIKeyORPKQEKYYMEEHZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.38
Rot. Bonds5

About 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one

3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one (PubChem CID 63759633) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one
PubChem CID63759633
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one
SMILESCCOc1ccc(Nc2nccn(C)c2=O)cc1CN
InChIInChI=1S/C14H18N4O2/c1-3-20-12-5-4-11(8-10(12)9-15)17-13-14(19)18(2)7-6-16-13/h4-8H,3,9,15H2,1-2H3,(H,16,17)
InChIKeyORPKQEKYYMEEHZ-UHFFFAOYSA-N
XLogP1.38
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one (CID 63759633) is 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one is CCOc1ccc(Nc2nccn(C)c2=O)cc1CN.
What is the InChIKey of 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one?
The InChIKey is ORPKQEKYYMEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-20-12-5-4-11(8-10(12)9-15)17-13-14(19)18(2)7-6-16-13/h4-8H,3,9,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one?
3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one has a molecular weight of 274.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-4-ethoxyanilino]-1-methylpyrazin-2-one is sourced from PubChem (CID 63759633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).