4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine

C20H17ClFN5O2S — CID 23488613

IUPAC4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17ClFN5O2S/c21-14-1-7-17(8-2-14)30-20-18(27(28)29)19(23-13-24-20)26-11-9-25(10-12-26)16-5-3-15(22)4-6-16/h1-8,13H,9-12H2
InChIKeySSVQXYGEXYHKJK-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.66
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine

4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine (PubChem CID 23488613) has the molecular formula C20H17ClFN5O2S and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
PubChem CID23488613
Molecular FormulaC20H17ClFN5O2S
Molecular Weight445.91 g/mol
Exact Mass445.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17ClFN5O2S/c21-14-1-7-17(8-2-14)30-20-18(27(28)29)19(23-13-24-20)26-11-9-25(10-12-26)16-5-3-15(22)4-6-16/h1-8,13H,9-12H2
InChIKeySSVQXYGEXYHKJK-UHFFFAOYSA-N
XLogP4.66
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488609
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23488527
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
4-chloro-6-(4-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100722
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 23492649
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine (CID 23488613) is 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine is O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The InChIKey is SSVQXYGEXYHKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2S/c21-14-1-7-17(8-2-14)30-20-18(27(28)29)19(23-13-24-20)26-11-9-25(10-12-26)16-5-3-15(22)4-6-16/h1-8,13H,9-12H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine has a molecular weight of 445.91 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 23488613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).