1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone

C9H11N3O2 — CID 70598921

IUPAC1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone
SMILESCC(=O)c1ncc(N)c(N)c1C(C)=O
InChIInChI=1S/C9H11N3O2/c1-4(13)7-8(11)6(10)3-12-9(7)5(2)14/h3H,10H2,1-2H3,(H2,11,12)
InChIKeyNYMBENQEYRBIMW-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.65
Rot. Bonds2

About 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone

1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone (PubChem CID 70598921) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone
PubChem CID70598921
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone
SMILESCC(=O)c1ncc(N)c(N)c1C(C)=O
InChIInChI=1S/C9H11N3O2/c1-4(13)7-8(11)6(10)3-12-9(7)5(2)14/h3H,10H2,1-2H3,(H2,11,12)
InChIKeyNYMBENQEYRBIMW-UHFFFAOYSA-N
XLogP0.65
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone?
The IUPAC name of 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone (CID 70598921) is 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone?
The canonical SMILES for 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone is CC(=O)c1ncc(N)c(N)c1C(C)=O.
What is the InChIKey of 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone?
The InChIKey is NYMBENQEYRBIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-4(13)7-8(11)6(10)3-12-9(7)5(2)14/h3H,10H2,1-2H3,(H2,11,12).
What are the key properties of 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone?
1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone has a molecular weight of 193.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-4,5-diamino-3-pyridinyl)ethanone is sourced from PubChem (CID 70598921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).