3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C16H21ClN8O — CID 10237309

IUPAC3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(N)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H21ClN8O/c17-12-14(20)24-13(19)11(23-12)15(26)25-16(21)22-8-2-1-3-9-4-6-10(18)7-5-9/h4-7H,1-3,8,18H2,(H4,19,20,24)(H3,21,22,25,26)
InChIKeyKOKWQVJPVOHNKZ-UHFFFAOYSA-N
MW376.85 g/mol
LogP0.94
Rot. Bonds6

About 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 10237309) has the molecular formula C16H21ClN8O and a molecular weight of 376.85 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID10237309
Molecular FormulaC16H21ClN8O
Molecular Weight376.85 g/mol
Exact Mass376.15
IUPAC Name3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(N)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H21ClN8O/c17-12-14(20)24-13(19)11(23-12)15(26)25-16(21)22-8-2-1-3-9-4-6-10(18)7-5-9/h4-7H,1-3,8,18H2,(H4,19,20,24)(H3,21,22,25,26)
InChIKeyKOKWQVJPVOHNKZ-UHFFFAOYSA-N
XLogP0.94
TPSA171.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 10237309) is 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(N)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is KOKWQVJPVOHNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8O/c17-12-14(20)24-13(19)11(23-12)15(26)25-16(21)22-8-2-1-3-9-4-6-10(18)7-5-9/h4-7H,1-3,8,18H2,(H4,19,20,24)(H3,21,22,25,26).
What are the key properties of 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 376.85 g/mol, XLogP of 0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 10237309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).