2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol

C15H16F3N5O3 — CID 23484167

IUPAC2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N5O3/c1-2-22(7-8-24)14-12(23(25)26)13(19-9-20-14)21-11-6-4-3-5-10(11)15(16,17)18/h3-6,9,24H,2,7-8H2,1H3,(H,19,20,21)
InChIKeyHPFCZTWHZVYMGA-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.97
Rot. Bonds7

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

2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol (PubChem CID 23484167) has the molecular formula C15H16F3N5O3 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
PubChem CID23484167
Molecular FormulaC15H16F3N5O3
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC Name2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N5O3/c1-2-22(7-8-24)14-12(23(25)26)13(19-9-20-14)21-11-6-4-3-5-10(11)15(16,17)18/h3-6,9,24H,2,7-8H2,1H3,(H,19,20,21)
InChIKeyHPFCZTWHZVYMGA-UHFFFAOYSA-N
XLogP2.97
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23479639
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
6-(2,2-diphenylhydrazinyl)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484207
6-N-(2-ethylphenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23482627

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol (CID 23484167) is 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol is CCN(CCO)c1ncnc(Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol?
The InChIKey is HPFCZTWHZVYMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3/c1-2-22(7-8-24)14-12(23(25)26)13(19-9-20-14)21-11-6-4-3-5-10(11)15(16,17)18/h3-6,9,24H,2,7-8H2,1H3,(H,19,20,21).
What are the key properties of 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol?
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol has a molecular weight of 371.32 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 23484167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).