1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane

C16H17ClN4O2S — CID 23488461

IUPAC1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H17ClN4O2S/c17-12-5-7-13(8-6-12)24-16-14(21(22)23)15(18-11-19-16)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2
InChIKeyGPLQPUAVIDWRCJ-UHFFFAOYSA-N
MW364.86 g/mol
LogP4.57
Rot. Bonds4

About 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane

1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane (PubChem CID 23488461) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
PubChem CID23488461
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H17ClN4O2S/c17-12-5-7-13(8-6-12)24-16-14(21(22)23)15(18-11-19-16)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2
InChIKeyGPLQPUAVIDWRCJ-UHFFFAOYSA-N
XLogP4.57
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488613
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23488527
4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488609
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
CID 23488648
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 23492649
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588
4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine
CID 23492126
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane (CID 23488461) is 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane is O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCCCCC1.
What is the InChIKey of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane?
The InChIKey is GPLQPUAVIDWRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c17-12-5-7-13(8-6-12)24-16-14(21(22)23)15(18-11-19-16)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2.
What are the key properties of 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane?
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane has a molecular weight of 364.86 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane is sourced from PubChem (CID 23488461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).