2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol

C15H15ClF3N5O3 — CID 23479639

IUPAC2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClF3N5O3/c1-2-23(5-6-25)14-12(24(26)27)13(20-8-21-14)22-11-7-9(15(17,18)19)3-4-10(11)16/h3-4,7-8,25H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyMAEQMMLBFAVYSG-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.62
Rot. Bonds7

About 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol

2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol (PubChem CID 23479639) has the molecular formula C15H15ClF3N5O3 and a molecular weight of 405.76 g/mol. Its IUPAC name is 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
PubChem CID23479639
Molecular FormulaC15H15ClF3N5O3
Molecular Weight405.76 g/mol
Exact Mass405.08
IUPAC Name2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClF3N5O3/c1-2-23(5-6-25)14-12(24(26)27)13(20-8-21-14)22-11-7-9(15(17,18)19)3-4-10(11)16/h3-4,7-8,25H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyMAEQMMLBFAVYSG-UHFFFAOYSA-N
XLogP3.62
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.62
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

6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
CID 23484167
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479681
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23479604
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 23479719
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol (CID 23479639) is 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol is CCN(CCO)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The InChIKey is MAEQMMLBFAVYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O3/c1-2-23(5-6-25)14-12(24(26)27)13(20-8-21-14)22-11-7-9(15(17,18)19)3-4-10(11)16/h3-4,7-8,25H,2,5-6H2,1H3,(H,20,21,22).
What are the key properties of 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol has a molecular weight of 405.76 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol is sourced from PubChem (CID 23479639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).