4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid

C17H20ClN7O3 — CID 11611966

IUPAC4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid
SMILESN/C(=N\CCCCc1ccc(C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H20ClN7O3/c18-12-14(20)24-13(19)11(23-12)15(26)25-17(21)22-8-2-1-3-9-4-6-10(7-5-9)16(27)28/h4-7H,1-3,8H2,(H,27,28)(H4,19,20,24)(H3,21,22,25,26)
InChIKeyKQSVMIMWOAPSFB-UHFFFAOYSA-N
MW405.85 g/mol
LogP1.06
Rot. Bonds7

About 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid

4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid (PubChem CID 11611966) has the molecular formula C17H20ClN7O3 and a molecular weight of 405.85 g/mol. Its IUPAC name is 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid
PubChem CID11611966
Molecular FormulaC17H20ClN7O3
Molecular Weight405.85 g/mol
Exact Mass405.13
IUPAC Name4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid
SMILESN/C(=N\CCCCc1ccc(C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H20ClN7O3/c18-12-14(20)24-13(19)11(23-12)15(26)25-17(21)22-8-2-1-3-9-4-6-10(7-5-9)16(27)28/h4-7H,1-3,8H2,(H,27,28)(H4,19,20,24)(H3,21,22,25,26)
InChIKeyKQSVMIMWOAPSFB-UHFFFAOYSA-N
XLogP1.06
TPSA182.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 51.06
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 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid?
The IUPAC name of 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid (CID 11611966) is 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid.
What is the SMILES notation for 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid?
The canonical SMILES for 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid is N/C(=N\CCCCc1ccc(C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid?
The InChIKey is KQSVMIMWOAPSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7O3/c18-12-14(20)24-13(19)11(23-12)15(26)25-17(21)22-8-2-1-3-9-4-6-10(7-5-9)16(27)28/h4-7H,1-3,8H2,(H,27,28)(H4,19,20,24)(H3,21,22,25,26).
What are the key properties of 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid?
4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid has a molecular weight of 405.85 g/mol, XLogP of 1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid is sourced from PubChem (CID 11611966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).