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

C15H18ClN7O2 — CID 11703297

IUPAC3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C15H18ClN7O2/c16-11-13(18)22-12(17)10(21-11)14(25)23-15(19)20-7-1-2-8-3-5-9(24)6-4-8/h3-6,24H,1-2,7H2,(H4,17,18,22)(H3,19,20,23,25)
InChIKeyXQIFVJWXIHXSHK-UHFFFAOYSA-N
MW363.81 g/mol
LogP0.68
Rot. Bonds5

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

3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11703297) has the molecular formula C15H18ClN7O2 and a molecular weight of 363.81 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11703297
Molecular FormulaC15H18ClN7O2
Molecular Weight363.81 g/mol
Exact Mass363.12
IUPAC Name3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C15H18ClN7O2/c16-11-13(18)22-12(17)10(21-11)14(25)23-15(19)20-7-1-2-8-3-5-9(24)6-4-8/h3-6,24H,1-2,7H2,(H4,17,18,22)(H3,19,20,23,25)
InChIKeyXQIFVJWXIHXSHK-UHFFFAOYSA-N
XLogP0.68
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 50.68
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'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11703297) is 3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is XQIFVJWXIHXSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O2/c16-11-13(18)22-12(17)10(21-11)14(25)23-15(19)20-7-1-2-8-3-5-9(24)6-4-8/h3-6,24H,1-2,7H2,(H4,17,18,22)(H3,19,20,23,25).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 363.81 g/mol, XLogP of 0.68, 5 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'-[3-(4-hydroxyphenyl)propyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11703297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).