1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium

C11H20ClN6O+ — CID 58398853

IUPAC1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
SMILESCC(CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C11H19ClN6O/c1-6(18(2,3)4)5-15-11(19)7-9(13)17-10(14)8(12)16-7/h6H,5H2,1-4H3,(H4-,13,14,15,17,19)/p+1
InChIKeyQTPMHRPRINTUFR-UHFFFAOYSA-O
MW287.78 g/mol
LogP0.12
Rot. Bonds4

About 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium

1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium (PubChem CID 58398853) has the molecular formula C11H20ClN6O+ and a molecular weight of 287.78 g/mol. Its IUPAC name is 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium.

Molecular Properties

Compound Name1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
PubChem CID58398853
Molecular FormulaC11H20ClN6O+
Molecular Weight287.78 g/mol
Exact Mass287.14
IUPAC Name1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
SMILESCC(CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C11H19ClN6O/c1-6(18(2,3)4)5-15-11(19)7-9(13)17-10(14)8(12)16-7/h6H,5H2,1-4H3,(H4-,13,14,15,17,19)/p+1
InChIKeyQTPMHRPRINTUFR-UHFFFAOYSA-O
XLogP0.12
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.78
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium?
The IUPAC name of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium (CID 58398853) is 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium.
What is the SMILES notation for 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium?
The canonical SMILES for 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium is CC(CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.
What is the InChIKey of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium?
The InChIKey is QTPMHRPRINTUFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19ClN6O/c1-6(18(2,3)4)5-15-11(19)7-9(13)17-10(14)8(12)16-7/h6H,5H2,1-4H3,(H4-,13,14,15,17,19)/p+1.
What are the key properties of 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium?
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium has a molecular weight of 287.78 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium is sourced from PubChem (CID 58398853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).