2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide

C16H24N6O4 — CID 89257532

IUPAC2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(C)=O)c1=O)\C(C)=N/OC
InChIInChI=1S/C16H24N6O4/c1-5-13(15(24)20-8-10(2)23)22-7-6-18-14(16(22)25)19-9-12(17)11(3)21-26-4/h6-7,13,17H,5,8-9H2,1-4H3,(H,18,19)(H,20,24)/b17-12-,21-11-
InChIKeyHLVRVVYYMZCORF-GYDWNAQXSA-N
MW364.41 g/mol
LogP0.35
Rot. Bonds10

About 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide

2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide (PubChem CID 89257532) has the molecular formula C16H24N6O4 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide.

Molecular Properties

Compound Name2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
PubChem CID89257532
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC Name2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(C)=O)c1=O)\C(C)=N/OC
InChIInChI=1S/C16H24N6O4/c1-5-13(15(24)20-8-10(2)23)22-7-6-18-14(16(22)25)19-9-12(17)11(3)21-26-4/h6-7,13,17H,5,8-9H2,1-4H3,(H,18,19)(H,20,24)/b17-12-,21-11-
InChIKeyHLVRVVYYMZCORF-GYDWNAQXSA-N
XLogP0.35
TPSA138.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
CID 88938553
1-[(2R)-butan-2-yl]-3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]pyrazin-2-one
CID 89257520
2-[3-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 136436639
2-[5-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-6-oxo-2,3-dihydropyrazin-1-yl]-N-[4-[methyl(prop-2-enyl)amino]-3-oxobutan-2-yl]butanamide
CID 136436653
2-[3-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide
CID 136436664
[3-imino-1-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]butan-2-ylidene]azanide
CID 142038972
[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
CID 142039066
2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 142039095
[4-imino-6-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]hexan-3-ylidene]azanide
CID 142039138
2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide
CID 142039142
4-[(3-Oxo-4-propan-2-ylpyrazin-2-yl)amino]butanamide
CID 62940193
(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 142038973

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
The IUPAC name of 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide (CID 89257532) is 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide.
What is the SMILES notation for 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
The canonical SMILES for 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide is [H]/N=C(CNc1nccn(C(CC)C(=O)NCC(C)=O)c1=O)\C(C)=N/OC.
What is the InChIKey of 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
The InChIKey is HLVRVVYYMZCORF-GYDWNAQXSA-N. The full InChI is InChI=1S/C16H24N6O4/c1-5-13(15(24)20-8-10(2)23)22-7-6-18-14(16(22)25)19-9-12(17)11(3)21-26-4/h6-7,13,17H,5,8-9H2,1-4H3,(H,18,19)(H,20,24)/b17-12-,21-11-.
What are the key properties of 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide has a molecular weight of 364.41 g/mol, XLogP of 0.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide is sourced from PubChem (CID 89257532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).