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

C17H22ClN7O — CID 11661541

IUPAC3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H22ClN7O/c18-13-15(20)24-14(19)12(23-13)16(26)25-17(21)22-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H4,19,20,24)(H3,21,22,25,26)
InChIKeyFUCTWGQBQWBAJW-UHFFFAOYSA-N
MW375.86 g/mol
LogP1.75
Rot. Bonds7

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

3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11661541) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11661541
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H22ClN7O/c18-13-15(20)24-14(19)12(23-13)16(26)25-17(21)22-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H4,19,20,24)(H3,21,22,25,26)
InChIKeyFUCTWGQBQWBAJW-UHFFFAOYSA-N
XLogP1.75
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide (CID 11661541) is 3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is FUCTWGQBQWBAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O/c18-13-15(20)24-14(19)12(23-13)16(26)25-17(21)22-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H4,19,20,24)(H3,21,22,25,26).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 375.86 g/mol, XLogP of 1.75, 7 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'-(5-phenylpentyl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11661541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).