4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

C18H12F2N4O — CID 56668298

IUPAC4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3cc(F)ccc3F)n2)cc1
InChIInChI=1S/C18H12F2N4O/c19-12-3-6-15(20)14(9-12)17(25)16-7-8-22-18(24-16)23-13-4-1-11(10-21)2-5-13/h1-9,17,25H,(H,22,23,24)
InChIKeyAYOXCDHCHKYZBP-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.45
Rot. Bonds4

About 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 56668298) has the molecular formula C18H12F2N4O and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID56668298
Molecular FormulaC18H12F2N4O
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3cc(F)ccc3F)n2)cc1
InChIInChI=1S/C18H12F2N4O/c19-12-3-6-15(20)14(9-12)17(25)16-7-8-22-18(24-16)23-13-4-1-11(10-21)2-5-13/h1-9,17,25H,(H,22,23,24)
InChIKeyAYOXCDHCHKYZBP-UHFFFAOYSA-N
XLogP3.45
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (CID 56668298) is 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(C(O)c3cc(F)ccc3F)n2)cc1.
What is the InChIKey of 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is AYOXCDHCHKYZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O/c19-12-3-6-15(20)14(9-12)17(25)16-7-8-22-18(24-16)23-13-4-1-11(10-21)2-5-13/h1-9,17,25H,(H,22,23,24).
What are the key properties of 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 338.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,5-difluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).