4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol

C16H12F2N4O — CID 90489150

IUPAC4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2nc(Nc3ccc(F)cc3)ncc2F)cc1
InChIInChI=1S/C16H12F2N4O/c17-10-1-3-12(4-2-10)21-16-19-9-14(18)15(22-16)20-11-5-7-13(23)8-6-11/h1-9,23H,(H2,19,20,21,22)
InChIKeyIBDPADLWBHPNML-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.95
Rot. Bonds4

About 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol

4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 90489150) has the molecular formula C16H12F2N4O and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
PubChem CID90489150
Molecular FormulaC16H12F2N4O
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2nc(Nc3ccc(F)cc3)ncc2F)cc1
InChIInChI=1S/C16H12F2N4O/c17-10-1-3-12(4-2-10)21-16-19-9-14(18)15(22-16)20-11-5-7-13(23)8-6-11/h1-9,23H,(H2,19,20,21,22)
InChIKeyIBDPADLWBHPNML-UHFFFAOYSA-N
XLogP3.95
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.95
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

5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
5-fluoro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761234
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
5-fluoro-4-N-(4-iodophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763314
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol (CID 90489150) is 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol is Oc1ccc(Nc2nc(Nc3ccc(F)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol?
The InChIKey is IBDPADLWBHPNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O/c17-10-1-3-12(4-2-10)21-16-19-9-14(18)15(22-16)20-11-5-7-13(23)8-6-11/h1-9,23H,(H2,19,20,21,22).
What are the key properties of 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol?
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol has a molecular weight of 314.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 90489150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).