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

C18H22ClN7O4 — CID 11525704

IUPAC2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid
SMILESN/C(=N\CCCCc1ccc(OCC(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H22ClN7O4/c19-14-16(21)25-15(20)13(24-14)17(29)26-18(22)23-8-2-1-3-10-4-6-11(7-5-10)30-9-12(27)28/h4-7H,1-3,8-9H2,(H,27,28)(H4,20,21,25)(H3,22,23,26,29)
InChIKeyGLCZHPOXFBDNLT-UHFFFAOYSA-N
MW435.87 g/mol
LogP0.83
Rot. Bonds9

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

2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid (PubChem CID 11525704) has the molecular formula C18H22ClN7O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid
PubChem CID11525704
Molecular FormulaC18H22ClN7O4
Molecular Weight435.87 g/mol
Exact Mass435.14
IUPAC Name2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid
SMILESN/C(=N\CCCCc1ccc(OCC(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H22ClN7O4/c19-14-16(21)25-15(20)13(24-14)17(29)26-18(22)23-8-2-1-3-10-4-6-11(7-5-10)30-9-12(27)28/h4-7H,1-3,8-9H2,(H,27,28)(H4,20,21,25)(H3,22,23,26,29)
InChIKeyGLCZHPOXFBDNLT-UHFFFAOYSA-N
XLogP0.83
TPSA191.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid (CID 11525704) is 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid is N/C(=N\CCCCc1ccc(OCC(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid?
The InChIKey is GLCZHPOXFBDNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O4/c19-14-16(21)25-15(20)13(24-14)17(29)26-18(22)23-8-2-1-3-10-4-6-11(7-5-10)30-9-12(27)28/h4-7H,1-3,8-9H2,(H,27,28)(H4,20,21,25)(H3,22,23,26,29).
What are the key properties of 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid?
2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid has a molecular weight of 435.87 g/mol, XLogP of 0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetic acid is sourced from PubChem (CID 11525704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).