1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one

C13H21N5O2 — CID 89257520

IUPAC1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one
SMILES[H]/N=C(CNc1nccn([C@H](C)CC)c1=O)\C(C)=N/OC
InChIInChI=1S/C13H21N5O2/c1-5-9(2)18-7-6-15-12(13(18)19)16-8-11(14)10(3)17-20-4/h6-7,9,14H,5,8H2,1-4H3,(H,15,16)/b14-11-,17-10-/t9-/m1/s1
InChIKeyMTBZUZJLHDRUDS-RCKMZFOKSA-N
MW279.34 g/mol
LogP1.67
Rot. Bonds7

About 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one

1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one (PubChem CID 89257520) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one
PubChem CID89257520
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one
SMILES[H]/N=C(CNc1nccn([C@H](C)CC)c1=O)\C(C)=N/OC
InChIInChI=1S/C13H21N5O2/c1-5-9(2)18-7-6-15-12(13(18)19)16-8-11(14)10(3)17-20-4/h6-7,9,14H,5,8H2,1-4H3,(H,15,16)/b14-11-,17-10-/t9-/m1/s1
InChIKeyMTBZUZJLHDRUDS-RCKMZFOKSA-N
XLogP1.67
TPSA92.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one (CID 89257520) is 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one is [H]/N=C(CNc1nccn([C@H](C)CC)c1=O)\C(C)=N/OC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one?
The InChIKey is MTBZUZJLHDRUDS-RCKMZFOKSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-9(2)18-7-6-15-12(13(18)19)16-8-11(14)10(3)17-20-4/h6-7,9,14H,5,8H2,1-4H3,(H,15,16)/b14-11-,17-10-/t9-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one?
1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one has a molecular weight of 279.34 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one is sourced from PubChem (CID 89257520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).