3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride

C13H13Cl4N7O — CID 11957525

IUPAC3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccc(Cl)c(Cl)c1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H12Cl3N7O.ClH/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8;/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24);1H
InChIKeyLPHAOBPPRPXQLQ-UHFFFAOYSA-N
MW425.11 g/mol
LogP2.27
Rot. Bonds3

About 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride

3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride (PubChem CID 11957525) has the molecular formula C13H13Cl4N7O and a molecular weight of 425.11 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
PubChem CID11957525
Molecular FormulaC13H13Cl4N7O
Molecular Weight425.11 g/mol
Exact Mass422.99
IUPAC Name3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccc(Cl)c(Cl)c1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C13H12Cl3N7O.ClH/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8;/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24);1H
InChIKeyLPHAOBPPRPXQLQ-UHFFFAOYSA-N
XLogP2.27
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.11
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Benzamil
CID 108107
Benzamil hydrochloride
CID 5702295
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
CID 11995774
3',4'-Dichlorobenzamil
CID 114771
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
CID 11997695
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(4-phenylbutyl)guanidine
CID 11553041
3,5-Diamino-6-chloro-N-(N-phenethylcarbamimidoyl)pyrazine-2-carboxamide
CID 11717656
N(2)-(3,4-dichlorobenzyl)guanine
CID 135625355
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(6-phenylhexyl)guanidine
CID 11495588
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(3-phenylpropyl)guanidine
CID 11646675
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(5-phenylpentyl)guanidine
CID 11661541
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(8-phenyloctyl)guanidine
CID 11719431

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride (CID 11957525) is 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride is Cl.N/C(=N\Cc1ccc(Cl)c(Cl)c1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is LPHAOBPPRPXQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N7O.ClH/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8;/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24);1H.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 425.11 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 11957525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).