2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol

C17H19F3N6O3 — CID 23492715

IUPAC2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Nc2ccc(C(F)(F)F)cc2)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C17H19F3N6O3/c18-17(19,20)12-1-3-13(4-2-12)23-15-14(26(28)29)16(22-11-21-15)25-7-5-24(6-8-25)9-10-27/h1-4,11,27H,5-10H2,(H,21,22,23)
InChIKeyJGRXERWMCAMASI-UHFFFAOYSA-N
MW412.37 g/mol
LogP2.26
Rot. Bonds6

About 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 23492715) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID23492715
Molecular FormulaC17H19F3N6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1c(Nc2ccc(C(F)(F)F)cc2)ncnc1N1CCN(CCO)CC1
InChIInChI=1S/C17H19F3N6O3/c18-17(19,20)12-1-3-13(4-2-12)23-15-14(26(28)29)16(22-11-21-15)25-7-5-24(6-8-25)9-10-27/h1-4,11,27H,5-10H2,(H,21,22,23)
InChIKeyJGRXERWMCAMASI-UHFFFAOYSA-N
XLogP2.26
TPSA107.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
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

2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492743
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602
2-[4-[6-(2-bromoanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492632
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
N'-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23492683
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 23492715) is 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol is O=[N+]([O-])c1c(Nc2ccc(C(F)(F)F)cc2)ncnc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is JGRXERWMCAMASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O3/c18-17(19,20)12-1-3-13(4-2-12)23-15-14(26(28)29)16(22-11-21-15)25-7-5-24(6-8-25)9-10-27/h1-4,11,27H,5-10H2,(H,21,22,23).
What are the key properties of 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 412.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 23492715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).