4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile

C23H18N4O — CID 90671179

IUPAC4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCC(O)(c1ccnc(Nc2ccc(C#N)cc2)n1)c1cccc2ccccc12
InChIInChI=1S/C23H18N4O/c1-23(28,20-8-4-6-17-5-2-3-7-19(17)20)21-13-14-25-22(27-21)26-18-11-9-16(15-24)10-12-18/h2-14,28H,1H3,(H,25,26,27)
InChIKeyQTRMAFMGUGSDSE-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.50
Rot. Bonds4

About 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90671179) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID90671179
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCC(O)(c1ccnc(Nc2ccc(C#N)cc2)n1)c1cccc2ccccc12
InChIInChI=1S/C23H18N4O/c1-23(28,20-8-4-6-17-5-2-3-7-19(17)20)21-13-14-25-22(27-21)26-18-11-9-16(15-24)10-12-18/h2-14,28H,1H3,(H,25,26,27)
InChIKeyQTRMAFMGUGSDSE-UHFFFAOYSA-N
XLogP4.50
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile (CID 90671179) is 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile is CC(O)(c1ccnc(Nc2ccc(C#N)cc2)n1)c1cccc2ccccc12.
What is the InChIKey of 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QTRMAFMGUGSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-23(28,20-8-4-6-17-5-2-3-7-19(17)20)21-13-14-25-22(27-21)26-18-11-9-16(15-24)10-12-18/h2-14,28H,1H3,(H,25,26,27).
What are the key properties of 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxy-1-naphthalen-1-ylethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90671179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).