1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile

C24H25FN6S — CID 18933358

IUPAC1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILES[H]/N=c1/c(C#N)c(N2CCN(Cc3ccc(F)cc3)CC2)n(Cc2ccccc2)c(=S)n1C
InChIInChI=1S/C24H25FN6S/c1-28-22(27)21(15-26)23(31(24(28)32)17-18-5-3-2-4-6-18)30-13-11-29(12-14-30)16-19-7-9-20(25)10-8-19/h2-10,27H,11-14,16-17H2,1H3/b27-22-
InChIKeyGYFVMZUAQAPAPW-QYQHSDTDSA-N
MW448.57 g/mol
LogP3.42
Rot. Bonds5

About 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile

1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933358) has the molecular formula C24H25FN6S and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933358
Molecular FormulaC24H25FN6S
Molecular Weight448.57 g/mol
Exact Mass448.18
IUPAC Name1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILES[H]/N=c1/c(C#N)c(N2CCN(Cc3ccc(F)cc3)CC2)n(Cc2ccccc2)c(=S)n1C
InChIInChI=1S/C24H25FN6S/c1-28-22(27)21(15-26)23(31(24(28)32)17-18-5-3-2-4-6-18)30-13-11-29(12-14-30)16-19-7-9-20(25)10-8-19/h2-10,27H,11-14,16-17H2,1H3/b27-22-
InChIKeyGYFVMZUAQAPAPW-QYQHSDTDSA-N
XLogP3.42
TPSA63.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933358) is 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile is [H]/N=c1/c(C#N)c(N2CCN(Cc3ccc(F)cc3)CC2)n(Cc2ccccc2)c(=S)n1C.
What is the InChIKey of 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is GYFVMZUAQAPAPW-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H25FN6S/c1-28-22(27)21(15-26)23(31(24(28)32)17-18-5-3-2-4-6-18)30-13-11-29(12-14-30)16-19-7-9-20(25)10-8-19/h2-10,27H,11-14,16-17H2,1H3/b27-22-.
What are the key properties of 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile?
1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 448.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-imino-3-methyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).