6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one

C12H21N5O2 — CID 89257531

IUPAC6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one
SMILES[H]/N=C(CNC1=NCCN(CCC)C1=O)\C(C)=N/OC
InChIInChI=1S/C12H21N5O2/c1-4-6-17-7-5-14-11(12(17)18)15-8-10(13)9(2)16-19-3/h13H,4-8H2,1-3H3,(H,14,15)/b13-10-,16-9-
InChIKeyMBAGYPDYFUDNSE-UXTDIZNLSA-N
MW267.33 g/mol
LogP0.27
Rot. Bonds6

About 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one

6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one (PubChem CID 89257531) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one.

Molecular Properties

Compound Name6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one
PubChem CID89257531
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one
SMILES[H]/N=C(CNC1=NCCN(CCC)C1=O)\C(C)=N/OC
InChIInChI=1S/C12H21N5O2/c1-4-6-17-7-5-14-11(12(17)18)15-8-10(13)9(2)16-19-3/h13H,4-8H2,1-3H3,(H,14,15)/b13-10-,16-9-
InChIKeyMBAGYPDYFUDNSE-UXTDIZNLSA-N
XLogP0.27
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one?
The IUPAC name of 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one (CID 89257531) is 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one.
What is the SMILES notation for 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one?
The canonical SMILES for 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one is [H]/N=C(CNC1=NCCN(CCC)C1=O)\C(C)=N/OC.
What is the InChIKey of 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one?
The InChIKey is MBAGYPDYFUDNSE-UXTDIZNLSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-6-17-7-5-14-11(12(17)18)15-8-10(13)9(2)16-19-3/h13H,4-8H2,1-3H3,(H,14,15)/b13-10-,16-9-.
What are the key properties of 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one?
6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one has a molecular weight of 267.33 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-4-propyl-2,3-dihydropyrazin-5-one is sourced from PubChem (CID 89257531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).