3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide

C12H21ClN8O2 — CID 88653049

IUPAC3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide
SMILESCNC(CNC(=O)c1nc(Cl)c(N)nc1N)C(C=O)NCCN
InChIInChI=1S/C12H21ClN8O2/c1-17-6(7(5-22)18-3-2-14)4-19-12(23)8-10(15)21-11(16)9(13)20-8/h5-7,17-18H,2-4,14H2,1H3,(H,19,23)(H4,15,16,21)
InChIKeyFHJWKOFFEJXGHY-UHFFFAOYSA-N
MW344.81 g/mol
LogP-2.27
Rot. Bonds9

About 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide (PubChem CID 88653049) has the molecular formula C12H21ClN8O2 and a molecular weight of 344.81 g/mol. Its IUPAC name is 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide
PubChem CID88653049
Molecular FormulaC12H21ClN8O2
Molecular Weight344.81 g/mol
Exact Mass344.15
IUPAC Name3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide
SMILESCNC(CNC(=O)c1nc(Cl)c(N)nc1N)C(C=O)NCCN
InChIInChI=1S/C12H21ClN8O2/c1-17-6(7(5-22)18-3-2-14)4-19-12(23)8-10(15)21-11(16)9(13)20-8/h5-7,17-18H,2-4,14H2,1H3,(H,19,23)(H4,15,16,21)
InChIKeyFHJWKOFFEJXGHY-UHFFFAOYSA-N
XLogP-2.27
TPSA174.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.81
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-N-[2-[[2-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]-6-chloropyrazine-2-carboxamide
CID 19863349
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
CID 58398853
3,5-diamino-N-[(2R)-2-aminobutyl]-6-chloropyrazine-2-carboxamide
CID 44513113
3,5-diamino-N-[2-(1-aminopentan-3-ylamino)ethyl]-6-chloropyrazine-2-carboxamide
CID 23035418
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
CID 57389653
4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 86656641
3,5-diamino-6-chloro-N-[4-(dimethylamino)butyl]pyrazine-2-carboxamide
CID 57393343
3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide
CID 14406036
2-[(4-chlorobenzoyl)amino]ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 57391556
3,5-diamino-6-chloro-N-[(E)-hydrazinylidenemethyl]pyrazine-2-carboxamide;hydrochloride
CID 135568542
[carbamoyloxy-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylsulfanyl]methyl] carbamate
CID 87204469
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide (CID 88653049) is 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide is CNC(CNC(=O)c1nc(Cl)c(N)nc1N)C(C=O)NCCN.
What is the InChIKey of 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is FHJWKOFFEJXGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN8O2/c1-17-6(7(5-22)18-3-2-14)4-19-12(23)8-10(15)21-11(16)9(13)20-8/h5-7,17-18H,2-4,14H2,1H3,(H,19,23)(H4,15,16,21).
What are the key properties of 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 344.81 g/mol, XLogP of -2.27, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[3-(2-aminoethylamino)-2-(methylamino)-4-oxobutyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 88653049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).