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

C18H23FN6OS — CID 18933387

IUPAC4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCOCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C18H23FN6OS/c1-24-16(21)15(11-20)17(25(2)18(24)27)23-8-10-26-9-7-22-12-13-3-5-14(19)6-4-13/h3-6,22H,7-10,12,21H2,1-2H3/b23-17-
InChIKeyJDUCGAMEIHPYMU-QJOMJCCJSA-N
MW390.49 g/mol
LogP1.39
Rot. Bonds8

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

4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933387) has the molecular formula C18H23FN6OS and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933387
Molecular FormulaC18H23FN6OS
Molecular Weight390.49 g/mol
Exact Mass390.16
IUPAC Name4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCOCCNCc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C18H23FN6OS/c1-24-16(21)15(11-20)17(25(2)18(24)27)23-8-10-26-9-7-22-12-13-3-5-14(19)6-4-13/h3-6,22H,7-10,12,21H2,1-2H3/b23-17-
InChIKeyJDUCGAMEIHPYMU-QJOMJCCJSA-N
XLogP1.39
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933387) is 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CCOCCNCc2ccc(F)cc2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is JDUCGAMEIHPYMU-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H23FN6OS/c1-24-16(21)15(11-20)17(25(2)18(24)27)23-8-10-26-9-7-22-12-13-3-5-14(19)6-4-13/h3-6,22H,7-10,12,21H2,1-2H3/b23-17-.
What are the key properties of 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).