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

C19H15ClN4O — CID 86577936

IUPAC4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(O)(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H15ClN4O/c1-19(25,14-4-6-15(20)7-5-14)17-10-11-22-18(24-17)23-16-8-2-13(12-21)3-9-16/h2-11,25H,1H3,(H,22,23,24)
InChIKeyGFOBUVBMVXHWAT-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.00
Rot. Bonds4

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

4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 86577936) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID86577936
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(O)(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H15ClN4O/c1-19(25,14-4-6-15(20)7-5-14)17-10-11-22-18(24-17)23-16-8-2-13(12-21)3-9-16/h2-11,25H,1H3,(H,22,23,24)
InChIKeyGFOBUVBMVXHWAT-UHFFFAOYSA-N
XLogP4.00
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.00
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-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile (CID 86577936) is 4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile is CC(O)(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GFOBUVBMVXHWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-19(25,14-4-6-15(20)7-5-14)17-10-11-22-18(24-17)23-16-8-2-13(12-21)3-9-16/h2-11,25H,1H3,(H,22,23,24).
What are the key properties of 4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 350.81 g/mol, XLogP of 4.00, 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-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86577936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).