4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C17H21FN6S — CID 18933388

IUPAC4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C17H21FN6S/c1-23-15(20)14(10-19)16(24(2)17(23)25)22-9-3-8-21-11-12-4-6-13(18)7-5-12/h4-7,21H,3,8-9,11,20H2,1-2H3/b22-16-
InChIKeyFXAZTVHFBQAISY-JWGURIENSA-N
MW360.46 g/mol
LogP1.77
Rot. Bonds6

About 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933388) has the molecular formula C17H21FN6S and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933388
Molecular FormulaC17H21FN6S
Molecular Weight360.46 g/mol
Exact Mass360.15
IUPAC Name4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C17H21FN6S/c1-23-15(20)14(10-19)16(24(2)17(23)25)22-9-3-8-21-11-12-4-6-13(18)7-5-12/h4-7,21H,3,8-9,11,20H2,1-2H3/b22-16-
InChIKeyFXAZTVHFBQAISY-JWGURIENSA-N
XLogP1.77
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile 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 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933388) is 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CCCNCc2ccc(F)cc2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is FXAZTVHFBQAISY-JWGURIENSA-N. The full InChI is InChI=1S/C17H21FN6S/c1-23-15(20)14(10-19)16(24(2)17(23)25)22-9-3-8-21-11-12-4-6-13(18)7-5-12/h4-7,21H,3,8-9,11,20H2,1-2H3/b22-16-.
What are the key properties of 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).