4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol

C17H12F4N4O — CID 45274467

IUPAC4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol
SMILESNc1c(Nc2ccc(O)cc2)ncnc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H12F4N4O/c18-13-7-9(17(19,20)21)1-6-12(13)15-14(22)16(24-8-23-15)25-10-2-4-11(26)5-3-10/h1-8,26H,22H2,(H,23,24,25)
InChIKeyFNWLMUPRTCEISI-UHFFFAOYSA-N
MW364.30 g/mol
LogP4.33
Rot. Bonds3

About 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol

4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol (PubChem CID 45274467) has the molecular formula C17H12F4N4O and a molecular weight of 364.30 g/mol. Its IUPAC name is 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol
PubChem CID45274467
Molecular FormulaC17H12F4N4O
Molecular Weight364.30 g/mol
Exact Mass364.09
IUPAC Name4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol
SMILESNc1c(Nc2ccc(O)cc2)ncnc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H12F4N4O/c18-13-7-9(17(19,20)21)1-6-12(13)15-14(22)16(24-8-23-15)25-10-2-4-11(26)5-3-10/h1-8,26H,22H2,(H,23,24,25)
InChIKeyFNWLMUPRTCEISI-UHFFFAOYSA-N
XLogP4.33
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6-[2-fluoro-4-(trifluoromethyl)phenyl]-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 45275227
4-N-(3,5-dimethylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541066
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
6-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 45274364
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
4-[[3-(4-hydroxyanilino)-6-(trifluoromethyl)quinoxalin-2-yl]amino]phenol
CID 136938461
N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19151006
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547329
6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541226
4-N-(2,4-difluorophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148529
4-N,6-N-bis(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148988

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol (CID 45274467) is 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol is Nc1c(Nc2ccc(O)cc2)ncnc1-c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol?
The InChIKey is FNWLMUPRTCEISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O/c18-13-7-9(17(19,20)21)1-6-12(13)15-14(22)16(24-8-23-15)25-10-2-4-11(26)5-3-10/h1-8,26H,22H2,(H,23,24,25).
What are the key properties of 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol?
4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol has a molecular weight of 364.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 45274467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).