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

C18H24ClN7O — CID 11495588

IUPAC3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H24ClN7O/c19-14-16(21)25-15(20)13(24-14)17(27)26-18(22)23-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyHXLRWHNZECIEOM-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.14
Rot. Bonds8

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

3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11495588) has the molecular formula C18H24ClN7O and a molecular weight of 389.89 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11495588
Molecular FormulaC18H24ClN7O
Molecular Weight389.89 g/mol
Exact Mass389.17
IUPAC Name3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H24ClN7O/c19-14-16(21)25-15(20)13(24-14)17(27)26-18(22)23-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyHXLRWHNZECIEOM-UHFFFAOYSA-N
XLogP2.14
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.14
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'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide (CID 11495588) is 3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is HXLRWHNZECIEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O/c19-14-16(21)25-15(20)13(24-14)17(27)26-18(22)23-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H4,20,21,25)(H3,22,23,26,27).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 389.89 g/mol, XLogP of 2.14, 8 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'-(6-phenylhexyl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11495588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).