4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

C20H17FN4O — CID 86578057

IUPAC4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(C)(O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O/c1-13-12-23-19(24-17-9-3-14(11-22)4-10-17)25-18(13)20(2,26)15-5-7-16(21)8-6-15/h3-10,12,26H,1-2H3,(H,23,24,25)
InChIKeyCDSLBGNSEUSWFF-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.80
Rot. Bonds4

About 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 86578057) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID86578057
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(C)(O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O/c1-13-12-23-19(24-17-9-3-14(11-22)4-10-17)25-18(13)20(2,26)15-5-7-16(21)8-6-15/h3-10,12,26H,1-2H3,(H,23,24,25)
InChIKeyCDSLBGNSEUSWFF-UHFFFAOYSA-N
XLogP3.80
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 86578057) is 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1C(C)(O)c1ccc(F)cc1.
What is the InChIKey of 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is CDSLBGNSEUSWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-13-12-23-19(24-17-9-3-14(11-22)4-10-17)25-18(13)20(2,26)15-5-7-16(21)8-6-15/h3-10,12,26H,1-2H3,(H,23,24,25).
What are the key properties of 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 348.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86578057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).