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

C27H21N5O2 — CID 161209244

IUPAC4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCOc1ccc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C27H21N5O2/c1-17-12-20(15-29)13-18(2)25(17)34-26-24(21-6-10-23(33-3)11-7-21)16-30-27(32-26)31-22-8-4-19(14-28)5-9-22/h4-13,16H,1-3H3,(H,30,31,32)
InChIKeyUVZZBGGZPSCEQE-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.05
Rot. Bonds6

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

4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 161209244) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID161209244
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCOc1ccc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C27H21N5O2/c1-17-12-20(15-29)13-18(2)25(17)34-26-24(21-6-10-23(33-3)11-7-21)16-30-27(32-26)31-22-8-4-19(14-28)5-9-22/h4-13,16H,1-3H3,(H,30,31,32)
InChIKeyUVZZBGGZPSCEQE-UHFFFAOYSA-N
XLogP6.05
TPSA103.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 161209244) is 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is COc1ccc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)cc1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is UVZZBGGZPSCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-17-12-20(15-29)13-18(2)25(17)34-26-24(21-6-10-23(33-3)11-7-21)16-30-27(32-26)31-22-8-4-19(14-28)5-9-22/h4-13,16H,1-3H3,(H,30,31,32).
What are the key properties of 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 447.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 161209244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).