4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C24H17N7O — CID 157385271

IUPAC4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1cncnc1
InChIInChI=1S/C24H17N7O/c1-15-7-18(10-26)8-16(2)22(15)32-23-21(19-11-27-14-28-12-19)13-29-24(31-23)30-20-5-3-17(9-25)4-6-20/h3-8,11-14H,1-2H3,(H,29,30,31)
InChIKeyBLIZHNDPSLUQJF-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.83
Rot. Bonds5

About 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 157385271) has the molecular formula C24H17N7O and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID157385271
Molecular FormulaC24H17N7O
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1cncnc1
InChIInChI=1S/C24H17N7O/c1-15-7-18(10-26)8-16(2)22(15)32-23-21(19-11-27-14-28-12-19)13-29-24(31-23)30-20-5-3-17(9-25)4-6-20/h3-8,11-14H,1-2H3,(H,29,30,31)
InChIKeyBLIZHNDPSLUQJF-UHFFFAOYSA-N
XLogP4.83
TPSA120.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 157385271) is 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1cncnc1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is BLIZHNDPSLUQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7O/c1-15-7-18(10-26)8-16(2)22(15)32-23-21(19-11-27-14-28-12-19)13-29-24(31-23)30-20-5-3-17(9-25)4-6-20/h3-8,11-14H,1-2H3,(H,29,30,31).
What are the key properties of 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 419.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 157385271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).