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

C17H23Cl2N7O2 — CID 11597114

IUPAC3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H22ClN7O2.ClH/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-9-3-1-2-4-10-5-7-11(26)8-6-10;/h5-8,26H,1-4,9H2,(H4,19,20,24)(H3,21,22,25,27);1H
InChIKeyCRQSWJXUFJODRB-UHFFFAOYSA-N
MW428.32 g/mol
LogP1.88
Rot. Bonds7

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

3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride (PubChem CID 11597114) has the molecular formula C17H23Cl2N7O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
PubChem CID11597114
Molecular FormulaC17H23Cl2N7O2
Molecular Weight428.32 g/mol
Exact Mass427.13
IUPAC Name3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.N/C(=N\CCCCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H22ClN7O2.ClH/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-9-3-1-2-4-10-5-7-11(26)8-6-10;/h5-8,26H,1-4,9H2,(H4,19,20,24)(H3,21,22,25,27);1H
InChIKeyCRQSWJXUFJODRB-UHFFFAOYSA-N
XLogP1.88
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride (CID 11597114) is 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride is Cl.N/C(=N\CCCCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is CRQSWJXUFJODRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2.ClH/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-9-3-1-2-4-10-5-7-11(26)8-6-10;/h5-8,26H,1-4,9H2,(H4,19,20,24)(H3,21,22,25,27);1H.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride?
3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 428.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[5-(4-hydroxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 11597114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).