N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine

C17H15IN6S — CID 46209502

IUPACN-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine
SMILESNc1ncccc1/C=N/Nc1nc(SCc2ccccc2)ncc1I
InChIInChI=1S/C17H15IN6S/c18-14-10-21-17(25-11-12-5-2-1-3-6-12)23-16(14)24-22-9-13-7-4-8-20-15(13)19/h1-10H,11H2,(H2,19,20)(H,21,23,24)/b22-9+
InChIKeyVJLUIAFBCNFOFS-LSFURLLWSA-N
MW462.32 g/mol
LogP3.80
Rot. Bonds6

About N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine

N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine (PubChem CID 46209502) has the molecular formula C17H15IN6S and a molecular weight of 462.32 g/mol. Its IUPAC name is N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine
PubChem CID46209502
Molecular FormulaC17H15IN6S
Molecular Weight462.32 g/mol
Exact Mass462.01
IUPAC NameN-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine
SMILESNc1ncccc1/C=N/Nc1nc(SCc2ccccc2)ncc1I
InChIInChI=1S/C17H15IN6S/c18-14-10-21-17(25-11-12-5-2-1-3-6-12)23-16(14)24-22-9-13-7-4-8-20-15(13)19/h1-10H,11H2,(H2,19,20)(H,21,23,24)/b22-9+
InChIKeyVJLUIAFBCNFOFS-LSFURLLWSA-N
XLogP3.80
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine?
The IUPAC name of N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine (CID 46209502) is N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine?
The canonical SMILES for N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine is Nc1ncccc1/C=N/Nc1nc(SCc2ccccc2)ncc1I.
What is the InChIKey of N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine?
The InChIKey is VJLUIAFBCNFOFS-LSFURLLWSA-N. The full InChI is InChI=1S/C17H15IN6S/c18-14-10-21-17(25-11-12-5-2-1-3-6-12)23-16(14)24-22-9-13-7-4-8-20-15(13)19/h1-10H,11H2,(H2,19,20)(H,21,23,24)/b22-9+.
What are the key properties of N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine?
N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine has a molecular weight of 462.32 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 46209502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).