3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide

C12H18ClN9O2 — CID 173450493

IUPAC3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide
SMILES[H]/N=C(/NC(=O)c1nc(Cl)c(N)nc1N)NC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H18ClN9O2/c1-21-2-4-22(5-3-21)12(24)20-11(16)19-10(23)6-8(14)18-9(15)7(13)17-6/h2-5H2,1H3,(H4,14,15,18)(H3,16,19,20,23,24)
InChIKeyZKEBHZYLVIXMRC-UHFFFAOYSA-N
MW355.79 g/mol
LogP-1.08
Rot. Bonds1

About 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 173450493) has the molecular formula C12H18ClN9O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID173450493
Molecular FormulaC12H18ClN9O2
Molecular Weight355.79 g/mol
Exact Mass355.13
IUPAC Name3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide
SMILES[H]/N=C(/NC(=O)c1nc(Cl)c(N)nc1N)NC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H18ClN9O2/c1-21-2-4-22(5-3-21)12(24)20-11(16)19-10(23)6-8(14)18-9(15)7(13)17-6/h2-5H2,1H3,(H4,14,15,18)(H3,16,19,20,23,24)
InChIKeyZKEBHZYLVIXMRC-UHFFFAOYSA-N
XLogP-1.08
TPSA166.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-6-chloro-N-(N,N-dimethylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 137321662
ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
CID 173443331
3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 89302969
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
CID 58398853
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
CID 134350478
3,5-diamino-6-chloropyrazine-2-carboximidamide
CID 143760952
3,5-diamino-N-[N'-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468340
N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride
CID 173489705
3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide
CID 88732522
3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 143031399
3,5-diamino-6-chloro-N-[4-(dimethylamino)butyl]pyrazine-2-carboxamide
CID 57393343

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide (CID 173450493) is 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide is [H]/N=C(/NC(=O)c1nc(Cl)c(N)nc1N)NC(=O)N1CCN(C)CC1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is ZKEBHZYLVIXMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN9O2/c1-21-2-4-22(5-3-21)12(24)20-11(16)19-10(23)6-8(14)18-9(15)7(13)17-6/h2-5H2,1H3,(H4,14,15,18)(H3,16,19,20,23,24).
What are the key properties of 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 355.79 g/mol, XLogP of -1.08, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N-(4-methylpiperazine-1-carbonyl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 173450493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).