3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one

C12H13N5O — CID 165125619

IUPAC3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one
SMILES[H]/N=C(\C)c1cnc(Nc2ncc[nH]c2=O)cc1C
InChIInChI=1S/C12H13N5O/c1-7-5-10(16-6-9(7)8(2)13)17-11-12(18)15-4-3-14-11/h3-6,13H,1-2H3,(H,15,18)(H,14,16,17)/b13-8+
InChIKeyROCUMXGTMCUPCB-MDWZMJQESA-N
MW243.27 g/mol
LogP1.60
Rot. Bonds3

About 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one

3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one (PubChem CID 165125619) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one
PubChem CID165125619
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one
SMILES[H]/N=C(\C)c1cnc(Nc2ncc[nH]c2=O)cc1C
InChIInChI=1S/C12H13N5O/c1-7-5-10(16-6-9(7)8(2)13)17-11-12(18)15-4-3-14-11/h3-6,13H,1-2H3,(H,15,18)(H,14,16,17)/b13-8+
InChIKeyROCUMXGTMCUPCB-MDWZMJQESA-N
XLogP1.60
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one?
The IUPAC name of 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one (CID 165125619) is 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one is [H]/N=C(\C)c1cnc(Nc2ncc[nH]c2=O)cc1C.
What is the InChIKey of 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one?
The InChIKey is ROCUMXGTMCUPCB-MDWZMJQESA-N. The full InChI is InChI=1S/C12H13N5O/c1-7-5-10(16-6-9(7)8(2)13)17-11-12(18)15-4-3-14-11/h3-6,13H,1-2H3,(H,15,18)(H,14,16,17)/b13-8+.
What are the key properties of 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one?
3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one has a molecular weight of 243.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethanimidoyl-4-methyl-2-pyridinyl)amino]-1H-pyrazin-2-one is sourced from PubChem (CID 165125619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).