4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

C18H13FN4O — CID 56661428

IUPAC4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C18H13FN4O/c19-14-3-1-2-13(10-14)17(24)16-8-9-21-18(23-16)22-15-6-4-12(11-20)5-7-15/h1-10,17,24H,(H,21,22,23)
InChIKeyUQRIATFQHQHGFV-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.31
Rot. Bonds4

About 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 56661428) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID56661428
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C18H13FN4O/c19-14-3-1-2-13(10-14)17(24)16-8-9-21-18(23-16)22-15-6-4-12(11-20)5-7-15/h1-10,17,24H,(H,21,22,23)
InChIKeyUQRIATFQHQHGFV-UHFFFAOYSA-N
XLogP3.31
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

2-(4-(2-Hydroxyethyl)phenylamino)-4-phenylpyrimidine-5-carbonitrile
CID 18516919
1-(3-Fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824393
2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol
CID 24824534
(1R)-1-phenyl-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204624
3-[[4-[[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530268
3-[[4-[[2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530272
2-[[2-(3-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530274
2-[[2-(4-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530275
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530280
3-[[4-[[2-Hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530282
2-[[2-(3-Methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530284
2-[[2-(4-Methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530285

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (CID 56661428) is 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(C(O)c3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UQRIATFQHQHGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-14-3-1-2-13(10-14)17(24)16-8-9-21-18(23-16)22-15-6-4-12(11-20)5-7-15/h1-10,17,24H,(H,21,22,23).
What are the key properties of 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 320.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56661428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).