3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile

C22H17N5O — CID 112881212

IUPAC3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(NCc3ccco3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17N5O/c23-14-16-6-4-9-18(12-16)25-21-13-20(24-15-19-10-5-11-28-19)26-22(27-21)17-7-2-1-3-8-17/h1-13H,15H2,(H2,24,25,26,27)
InChIKeyGWFZNNHONAWGST-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.96
Rot. Bonds6

About 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112881212) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112881212
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(NCc3ccco3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H17N5O/c23-14-16-6-4-9-18(12-16)25-21-13-20(24-15-19-10-5-11-28-19)26-22(27-21)17-7-2-1-3-8-17/h1-13H,15H2,(H2,24,25,26,27)
InChIKeyGWFZNNHONAWGST-UHFFFAOYSA-N
XLogP4.96
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
N-[3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112881203
3-[[5-(furan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112947335
4-N-(furan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 115915230
4-[[6-(benzylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881231
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
6-N-(furan-2-ylmethyl)-2-phenyl-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112881208
6-N-butyl-4-N-(furan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112879724
6-(furan-2-ylmethylamino)-2-phenylpyrimidine-4-carboxylic acid
CID 82170122
4-N-cyclohexyl-6-N-(furan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880164
N-(furan-2-ylmethyl)-2-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112880103
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112881212) is 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(NCc3ccco3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is GWFZNNHONAWGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c23-14-16-6-4-9-18(12-16)25-21-13-20(24-15-19-10-5-11-28-19)26-22(27-21)17-7-2-1-3-8-17/h1-13H,15H2,(H2,24,25,26,27).
What are the key properties of 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 367.41 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112881212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).