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

C21H20FN5S — CID 18933302

IUPAC4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(NCc2ccc(F)cc2)c(C#N)/c(=N/Cc2ccccc2)n(C)c1=S
InChIInChI=1S/C21H20FN5S/c1-26-19(24-13-15-6-4-3-5-7-15)18(12-23)20(27(2)21(26)28)25-14-16-8-10-17(22)11-9-16/h3-11,25H,13-14H2,1-2H3/b24-19-
InChIKeyYUHUHGVEWULVCK-CLCOLTQESA-N
MW393.49 g/mol
LogP3.82
Rot. Bonds5

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

4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933302) has the molecular formula C21H20FN5S and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933302
Molecular FormulaC21H20FN5S
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(NCc2ccc(F)cc2)c(C#N)/c(=N/Cc2ccccc2)n(C)c1=S
InChIInChI=1S/C21H20FN5S/c1-26-19(24-13-15-6-4-3-5-7-15)18(12-23)20(27(2)21(26)28)25-14-16-8-10-17(22)11-9-16/h3-11,25H,13-14H2,1-2H3/b24-19-
InChIKeyYUHUHGVEWULVCK-CLCOLTQESA-N
XLogP3.82
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933302) is 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(NCc2ccc(F)cc2)c(C#N)/c(=N/Cc2ccccc2)n(C)c1=S.
What is the InChIKey of 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is YUHUHGVEWULVCK-CLCOLTQESA-N. The full InChI is InChI=1S/C21H20FN5S/c1-26-19(24-13-15-6-4-3-5-7-15)18(12-23)20(27(2)21(26)28)25-14-16-8-10-17(22)11-9-16/h3-11,25H,13-14H2,1-2H3/b24-19-.
What are the key properties of 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).