4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile

C20H17N5O2 — CID 73330609

IUPAC4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(C=O)cc(C)c1Oc1ncc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17N5O2/c1-12-7-15(11-26)8-13(2)18(12)27-20-23-10-17(22)19(25-20)24-16-5-3-14(9-21)4-6-16/h3-8,10-11H,22H2,1-2H3,(H,23,24,25)
InChIKeyJKOSIPDHESTQQD-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.90
Rot. Bonds5

About 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile

4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 73330609) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile
PubChem CID73330609
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(C=O)cc(C)c1Oc1ncc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17N5O2/c1-12-7-15(11-26)8-13(2)18(12)27-20-23-10-17(22)19(25-20)24-16-5-3-14(9-21)4-6-16/h3-8,10-11H,22H2,1-2H3,(H,23,24,25)
InChIKeyJKOSIPDHESTQQD-UHFFFAOYSA-N
XLogP3.90
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
CID 46191264
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]-1-(2-hydroxyethyl)-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560000
4-[(4-amino-5-methyl-2-pyridinyl)amino]benzonitrile
CID 83266611
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
CID 46191048
4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
CID 134816025
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
CID 134816449
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile (CID 73330609) is 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile is Cc1cc(C=O)cc(C)c1Oc1ncc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JKOSIPDHESTQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-12-7-15(11-26)8-13(2)18(12)27-20-23-10-17(22)19(25-20)24-16-5-3-14(9-21)4-6-16/h3-8,10-11H,22H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile?
4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 73330609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).