1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate

C9H14ClN5O2 — CID 123418593

IUPAC1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCCCC(N)OC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C9H14ClN5O2/c1-2-3-4(11)17-9(16)5-7(12)15-8(13)6(10)14-5/h4H,2-3,11H2,1H3,(H4,12,13,15)
InChIKeyUAIYMVIIYLUGSV-UHFFFAOYSA-N
MW259.70 g/mol
LogP0.54
Rot. Bonds4

About 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate

1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate (PubChem CID 123418593) has the molecular formula C9H14ClN5O2 and a molecular weight of 259.70 g/mol. Its IUPAC name is 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Name1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate
PubChem CID123418593
Molecular FormulaC9H14ClN5O2
Molecular Weight259.70 g/mol
Exact Mass259.08
IUPAC Name1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate
SMILESCCCC(N)OC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C9H14ClN5O2/c1-2-3-4(11)17-9(16)5-7(12)15-8(13)6(10)14-5/h4H,2-3,11H2,1H3,(H4,12,13,15)
InChIKeyUAIYMVIIYLUGSV-UHFFFAOYSA-N
XLogP0.54
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
CID 57389653
3,5-diamino-N-[(2R)-2-aminobutyl]-6-chloropyrazine-2-carboxamide
CID 44513113
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
methyl 3-amino-6-chloro-5-propan-2-ylpyrazine-2-carboxylate
CID 58333443
1-aminobutyl acetate
CID 22643639
propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3090753
propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate
CID 88783568
1-aminobutyl pyridine-2-carboxylate
CID 174954272
3,5-diamino-N-[2-(1-aminopentan-3-ylamino)ethyl]-6-chloropyrazine-2-carboxamide
CID 23035418
(3,5-diamino-6-chloropyrazin-2-yl) N-[(2R)-2-(diaminomethylideneamino)pentyl]carbamate
CID 88876197
[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate
CID 87204469
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
CID 58398853

Frequently Asked Questions

What is the IUPAC name of 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The IUPAC name of 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate (CID 123418593) is 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate.
What is the SMILES notation for 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The canonical SMILES for 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate is CCCC(N)OC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
The InChIKey is UAIYMVIIYLUGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5O2/c1-2-3-4(11)17-9(16)5-7(12)15-8(13)6(10)14-5/h4H,2-3,11H2,1H3,(H4,12,13,15).
What are the key properties of 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate?
1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate has a molecular weight of 259.70 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate is sourced from PubChem (CID 123418593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).