4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C20H26FN7S — CID 18933309

IUPAC4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCN2CCN(Cc3ccc(F)cc3)CC2)n(C)c1=S
InChIInChI=1S/C20H26FN7S/c1-25-18(23)17(13-22)19(26(2)20(25)29)24-7-8-27-9-11-28(12-10-27)14-15-3-5-16(21)6-4-15/h3-6H,7-12,14,23H2,1-2H3/b24-19-
InChIKeyKHNQZARHNREQSV-CLCOLTQESA-N
MW415.54 g/mol
LogP1.40
Rot. Bonds5

About 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933309) has the molecular formula C20H26FN7S and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933309
Molecular FormulaC20H26FN7S
Molecular Weight415.54 g/mol
Exact Mass415.20
IUPAC Name4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/CCN2CCN(Cc3ccc(F)cc3)CC2)n(C)c1=S
InChIInChI=1S/C20H26FN7S/c1-25-18(23)17(13-22)19(26(2)20(25)29)24-7-8-27-9-11-28(12-10-27)14-15-3-5-16(21)6-4-15/h3-6H,7-12,14,23H2,1-2H3/b24-19-
InChIKeyKHNQZARHNREQSV-CLCOLTQESA-N
XLogP1.40
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-4-(1-piperidyl)-2-thioxo-1H-pyrimidine-5-carbonitrile
CID 45028811
4-(4-benzylpiperazin-1-yl)-6-phenyl-2-thioxo-1H-pyrimidine-5-carbonitrile
CID 45028812
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-(methylamino)methylidene]propanedinitrile
CID 18918122
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933286
4-Amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933293
4-Benzylimino-6-[(4-fluorophenyl)methylamino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933302
4-Amino-6-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylimino]-1,3-bis(2-methylpropyl)-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933333
1-Benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933358
4-Amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933366
4-Amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933370
4-Amino-6-[2-[2-[(4-fluorophenyl)methylamino]ethoxy]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933387
4-Amino-6-[3-[(4-fluorophenyl)methylamino]propylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933388

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933309) is 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/CCN2CCN(Cc3ccc(F)cc3)CC2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is KHNQZARHNREQSV-CLCOLTQESA-N. The full InChI is InChI=1S/C20H26FN7S/c1-25-18(23)17(13-22)19(26(2)20(25)29)24-7-8-27-9-11-28(12-10-27)14-15-3-5-16(21)6-4-15/h3-6H,7-12,14,23H2,1-2H3/b24-19-.
What are the key properties of 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 415.54 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).