4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile

C23H24N4O — CID 86577861

IUPAC4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)c1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C23H24N4O/c1-22(2,3)17-7-9-18(10-8-17)23(4,28)20-13-14-25-21(27-20)26-19-11-5-16(15-24)6-12-19/h5-14,28H,1-4H3,(H,25,26,27)
InChIKeyKDDLLKPJEHVUSP-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.65
Rot. Bonds4

About 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 86577861) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID86577861
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)c1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C23H24N4O/c1-22(2,3)17-7-9-18(10-8-17)23(4,28)20-13-14-25-21(27-20)26-19-11-5-16(15-24)6-12-19/h5-14,28H,1-4H3,(H,25,26,27)
InChIKeyKDDLLKPJEHVUSP-UHFFFAOYSA-N
XLogP4.65
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.65
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-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile (CID 86577861) is 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile is CC(C)(C)c1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KDDLLKPJEHVUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-22(2,3)17-7-9-18(10-8-17)23(4,28)20-13-14-25-21(27-20)26-19-11-5-16(15-24)6-12-19/h5-14,28H,1-4H3,(H,25,26,27).
What are the key properties of 4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-(4-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 372.47 g/mol, XLogP of 4.65, 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-tert-butylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86577861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).