3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile

C20H19N5O — CID 44530265

IUPAC3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(O)CNc1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H19N5O/c1-14-5-2-3-8-17(14)18(26)13-23-19-9-10-22-20(25-19)24-16-7-4-6-15(11-16)12-21/h2-11,18,26H,13H2,1H3,(H2,22,23,24,25)
InChIKeyYUBYBDJUJUXNFR-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.55
Rot. Bonds6

About 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 44530265) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID44530265
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(O)CNc1ccnc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H19N5O/c1-14-5-2-3-8-17(14)18(26)13-23-19-9-10-22-20(25-19)24-16-7-4-6-15(11-16)12-21/h2-11,18,26H,13H2,1H3,(H2,22,23,24,25)
InChIKeyYUBYBDJUJUXNFR-UHFFFAOYSA-N
XLogP3.55
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile (CID 44530265) is 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile is Cc1ccccc1C(O)CNc1ccnc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YUBYBDJUJUXNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-14-5-2-3-8-17(14)18(26)13-23-19-9-10-22-20(25-19)24-16-7-4-6-15(11-16)12-21/h2-11,18,26H,13H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 44530265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).