2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide

C19H29N7O4 — CID 142039142

IUPAC2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCOCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C19H29N7O4/c1-3-16(18(28)24-10-14(27)12-25-6-8-30-9-7-25)26-5-4-22-17(19(26)29)23-11-15(21)13(2)20/h4-5,16,20-21H,3,6-12H2,1-2H3,(H,22,23)(H,24,28)/b20-13+,21-15-
InChIKeyRYUGEPNSYPJEFB-PLVHLWNTSA-N
MW419.49 g/mol
LogP-0.32
Rot. Bonds11

About 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide

2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide (PubChem CID 142039142) has the molecular formula C19H29N7O4 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide.

Molecular Properties

Compound Name2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide
PubChem CID142039142
Molecular FormulaC19H29N7O4
Molecular Weight419.49 g/mol
Exact Mass419.23
IUPAC Name2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCOCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C19H29N7O4/c1-3-16(18(28)24-10-14(27)12-25-6-8-30-9-7-25)26-5-4-22-17(19(26)29)23-11-15(21)13(2)20/h4-5,16,20-21H,3,6-12H2,1-2H3,(H,22,23)(H,24,28)/b20-13+,21-15-
InChIKeyRYUGEPNSYPJEFB-PLVHLWNTSA-N
XLogP-0.32
TPSA153.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide?
The IUPAC name of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide (CID 142039142) is 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide.
What is the SMILES notation for 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide?
The canonical SMILES for 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide is [H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCOCC2)c1=O)\C(C)=N\[H].
What is the InChIKey of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide?
The InChIKey is RYUGEPNSYPJEFB-PLVHLWNTSA-N. The full InChI is InChI=1S/C19H29N7O4/c1-3-16(18(28)24-10-14(27)12-25-6-8-30-9-7-25)26-5-4-22-17(19(26)29)23-11-15(21)13(2)20/h4-5,16,20-21H,3,6-12H2,1-2H3,(H,22,23)(H,24,28)/b20-13+,21-15-.
What are the key properties of 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide?
2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide has a molecular weight of 419.49 g/mol, XLogP of -0.32, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(3-morpholin-4-yl-2-oxopropyl)butanamide is sourced from PubChem (CID 142039142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).