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

C27H21N5O — CID 160869289

IUPAC4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1ccc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C27H21N5O/c1-17-4-8-22(9-5-17)24-16-30-27(31-23-10-6-20(14-28)7-11-23)32-26(24)33-25-18(2)12-21(15-29)13-19(25)3/h4-13,16H,1-3H3,(H,30,31,32)
InChIKeySLNVLKAFBHGFKQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.35
Rot. Bonds5

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

4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 160869289) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID160869289
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1ccc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C27H21N5O/c1-17-4-8-22(9-5-17)24-16-30-27(31-23-10-6-20(14-28)7-11-23)32-26(24)33-25-18(2)12-21(15-29)13-19(25)3/h4-13,16H,1-3H3,(H,30,31,32)
InChIKeySLNVLKAFBHGFKQ-UHFFFAOYSA-N
XLogP6.35
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 160869289) is 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1ccc(-c2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)cc1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is SLNVLKAFBHGFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c1-17-4-8-22(9-5-17)24-16-30-27(31-23-10-6-20(14-28)7-11-23)32-26(24)33-25-18(2)12-21(15-29)13-19(25)3/h4-13,16H,1-3H3,(H,30,31,32).
What are the key properties of 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 431.50 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-5-(4-methylphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 160869289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).