4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile

C20H18N4O — CID 86279210

IUPAC4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H18N4O/c1-14-3-7-16(8-4-14)20(2,25)18-11-12-22-19(24-18)23-17-9-5-15(13-21)6-10-17/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyFFHZNZAKSCGJGK-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.66
Rot. Bonds4

About 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 86279210) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID86279210
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H18N4O/c1-14-3-7-16(8-4-14)20(2,25)18-11-12-22-19(24-18)23-17-9-5-15(13-21)6-10-17/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyFFHZNZAKSCGJGK-UHFFFAOYSA-N
XLogP3.66
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.66
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-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile (CID 86279210) is 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile is Cc1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FFHZNZAKSCGJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14-3-7-16(8-4-14)20(2,25)18-11-12-22-19(24-18)23-17-9-5-15(13-21)6-10-17/h3-12,25H,1-2H3,(H,22,23,24).
What are the key properties of 4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-hydroxy-1-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.66, 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-(4-methylphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86279210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).