N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide

C21H21IN6 — CID 130374133

IUPACN-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide
SMILESCC(C)c1cnc(/C=N/c2cc(-c3ccc(/N=C/I)c(N)c3)ccc2N)cn1
InChIInChI=1S/C21H21IN6/c1-13(2)21-11-25-16(10-27-21)9-26-20-8-15(3-5-17(20)23)14-4-6-19(28-12-22)18(24)7-14/h3-13H,23-24H2,1-2H3/b26-9+,28-12+
InChIKeyDGGSOUNOCABMHG-NNVNIXLASA-N
MW484.35 g/mol
LogP5.28
Rot. Bonds5

About N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide

N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide (PubChem CID 130374133) has the molecular formula C21H21IN6 and a molecular weight of 484.35 g/mol. Its IUPAC name is N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide.

Molecular Properties

Compound NameN-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide
PubChem CID130374133
Molecular FormulaC21H21IN6
Molecular Weight484.35 g/mol
Exact Mass484.09
IUPAC NameN-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide
SMILESCC(C)c1cnc(/C=N/c2cc(-c3ccc(/N=C/I)c(N)c3)ccc2N)cn1
InChIInChI=1S/C21H21IN6/c1-13(2)21-11-25-16(10-27-21)9-26-20-8-15(3-5-17(20)23)14-4-6-19(28-12-22)18(24)7-14/h3-13H,23-24H2,1-2H3/b26-9+,28-12+
InChIKeyDGGSOUNOCABMHG-NNVNIXLASA-N
XLogP5.28
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide?
The IUPAC name of N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide (CID 130374133) is N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide.
What is the SMILES notation for N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide?
The canonical SMILES for N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide is CC(C)c1cnc(/C=N/c2cc(-c3ccc(/N=C/I)c(N)c3)ccc2N)cn1.
What is the InChIKey of N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide?
The InChIKey is DGGSOUNOCABMHG-NNVNIXLASA-N. The full InChI is InChI=1S/C21H21IN6/c1-13(2)21-11-25-16(10-27-21)9-26-20-8-15(3-5-17(20)23)14-4-6-19(28-12-22)18(24)7-14/h3-13H,23-24H2,1-2H3/b26-9+,28-12+.
What are the key properties of N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide?
N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide has a molecular weight of 484.35 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[4-amino-3-[(5-propan-2-ylpyrazin-2-yl)methylideneamino]phenyl]phenyl]methanimidoyl iodide is sourced from PubChem (CID 130374133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).