2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide

C15H22N6O3 — CID 142039095

IUPAC2-[3-(2,3-diiminobutylamino)-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\[H]
InChIInChI=1S/C15H22N6O3/c1-4-12(14(23)20-7-9(2)22)21-6-5-18-13(15(21)24)19-8-11(17)10(3)16/h5-6,12,16-17H,4,7-8H2,1-3H3,(H,18,19)(H,20,23)/b16-10+,17-11-
InChIKeyUZSNKIVIAQJFHM-VUTUTYQISA-N
MW334.38 g/mol
LogP0.37
Rot. Bonds9

About 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide

2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide (PubChem CID 142039095) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide.

Molecular Properties

Compound Name2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
PubChem CID142039095
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name2-[3-(2,3-diiminobutylamino)-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\[H]
InChIInChI=1S/C15H22N6O3/c1-4-12(14(23)20-7-9(2)22)21-6-5-18-13(15(21)24)19-8-11(17)10(3)16/h5-6,12,16-17H,4,7-8H2,1-3H3,(H,18,19)(H,20,23)/b16-10+,17-11-
InChIKeyUZSNKIVIAQJFHM-VUTUTYQISA-N
XLogP0.37
TPSA140.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(Propan-2-yl)amino]-1-propyl-1,2-dihydropyrazin-2-one
CID 53015090
1-(Propan-2-yl)-3-(propylamino)-1,2-dihydropyrazin-2-one
CID 53015093
3-(3-Methoxypropylamino)-1-(2-oxopentan-3-yl)pyrazin-2-one
CID 22969699
1-(2-Oxopentan-3-yl)-3-(4-oxopentylamino)pyrazin-2-one
CID 22969712
1-(2-Oxopentan-3-yl)-3-(2-oxopropylamino)pyrazin-2-one
CID 22969754
1-[(3S)-2-oxopentan-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one
CID 59125798
N'-[3-[(2S)-1-methyl-3-oxo-4-(2-oxopropyl)-2H-pyrazin-2-yl]propyl]ethanimidamide
CID 59883649
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)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 89257532
3-(Methylamino)-1-(3-oxobutan-2-yl)pyrazin-2-one
CID 89803166
2-[3-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 136436639

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
The IUPAC name of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide (CID 142039095) is 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide.
What is the SMILES notation for 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
The canonical SMILES for 2-[3-(2,3-diiminobutylamino)-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\[H].
What is the InChIKey of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
The InChIKey is UZSNKIVIAQJFHM-VUTUTYQISA-N. The full InChI is InChI=1S/C15H22N6O3/c1-4-12(14(23)20-7-9(2)22)21-6-5-18-13(15(21)24)19-8-11(17)10(3)16/h5-6,12,16-17H,4,7-8H2,1-3H3,(H,18,19)(H,20,23)/b16-10+,17-11-.
What are the key properties of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide?
2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide has a molecular weight of 334.38 g/mol, XLogP of 0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide is sourced from PubChem (CID 142039095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).