2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol

C16H19N5O3S — CID 23492649

IUPAC2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C16H19N5O3S/c22-11-10-19-6-8-20(9-7-19)15-14(21(23)24)16(18-12-17-15)25-13-4-2-1-3-5-13/h1-5,12,22H,6-11H2
InChIKeyLODISGNBEBJWSK-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.65
Rot. Bonds6

About 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol

2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol (PubChem CID 23492649) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
PubChem CID23492649
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C16H19N5O3S/c22-11-10-19-6-8-20(9-7-19)15-14(21(23)24)16(18-12-17-15)25-13-4-2-1-3-5-13/h1-5,12,22H,6-11H2
InChIKeyLODISGNBEBJWSK-UHFFFAOYSA-N
XLogP1.65
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492632
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602
2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23488527
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
methyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23492722
4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488613
4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488609
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol (CID 23492649) is 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol is O=[N+]([O-])c1c(Sc2ccccc2)ncnc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The InChIKey is LODISGNBEBJWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c22-11-10-19-6-8-20(9-7-19)15-14(21(23)24)16(18-12-17-15)25-13-4-2-1-3-5-13/h1-5,12,22H,6-11H2.
What are the key properties of 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol?
2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol has a molecular weight of 361.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 23492649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).