1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine

C14H22Cl2N14 — CID 23002931

IUPAC1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine
SMILES[H]/N=C(\N)N(CCCCN(/C(N)=N/[H])c1nc(Cl)c(N)nc1N)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H22Cl2N14/c15-5-7(17)27-9(19)11(25-5)29(13(21)22)3-1-2-4-30(14(23)24)12-10(20)28-8(18)6(16)26-12/h1-4H2,(H3,21,22)(H3,23,24)(H4,17,19,27)(H4,18,20,28)
InChIKeyLJKUVQCDMVIBRD-UHFFFAOYSA-N
MW457.33 g/mol
LogP-0.22
Rot. Bonds7

About 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine

1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine (PubChem CID 23002931) has the molecular formula C14H22Cl2N14 and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine.

Molecular Properties

Compound Name1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine
PubChem CID23002931
Molecular FormulaC14H22Cl2N14
Molecular Weight457.33 g/mol
Exact Mass456.15
IUPAC Name1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine
SMILES[H]/N=C(\N)N(CCCCN(/C(N)=N/[H])c1nc(Cl)c(N)nc1N)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H22Cl2N14/c15-5-7(17)27-9(19)11(25-5)29(13(21)22)3-1-2-4-30(14(23)24)12-10(20)28-8(18)6(16)26-12/h1-4H2,(H3,21,22)(H3,23,24)(H4,17,19,27)(H4,18,20,28)
InChIKeyLJKUVQCDMVIBRD-UHFFFAOYSA-N
XLogP-0.22
TPSA261.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-N-carbamimidoyl-N-[5-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentyl]-6-chloropyrazine-2-carboxamide;dihydrobromide
CID 87728855
3,5-diamino-N-(10-aminodecyl)-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
CID 87667873
3,5-diamino-6-chloropyrazine-2-carboximidamide
CID 143760952
3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide
CID 154118097
3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride
CID 87767579
1-(4-hydroxybutyl)-1-tris(trimethylsilyl)silylguanidine;hydrochloride
CID 159564361
tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate
CID 91245633
1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine
CID 87646132
3,5-diamino-6-chloro-N-(N,N-dimethylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 137321662
1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide
CID 131849253
1,1-bis(11-methyldodecyl)guanidine
CID 19826644
1-dodecyl-1-pentylguanidine
CID 88762865

Frequently Asked Questions

What is the IUPAC name of 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine?
The IUPAC name of 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine (CID 23002931) is 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine.
What is the SMILES notation for 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine?
The canonical SMILES for 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine is [H]/N=C(\N)N(CCCCN(/C(N)=N/[H])c1nc(Cl)c(N)nc1N)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine?
The InChIKey is LJKUVQCDMVIBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N14/c15-5-7(17)27-9(19)11(25-5)29(13(21)22)3-1-2-4-30(14(23)24)12-10(20)28-8(18)6(16)26-12/h1-4H2,(H3,21,22)(H3,23,24)(H4,17,19,27)(H4,18,20,28).
What are the key properties of 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine?
1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine has a molecular weight of 457.33 g/mol, XLogP of -0.22, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazin-2-yl)amino]butyl]-1-(3,5-diamino-6-chloropyrazin-2-yl)guanidine is sourced from PubChem (CID 23002931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).