4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C26H19ClN6O — CID 127033129

IUPAC4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(Cl)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H19ClN6O/c1-16-11-19(15-29)12-17(2)25(16)34-24-13-23(30-21-9-5-20(27)6-10-21)32-26(33-24)31-22-7-3-18(14-28)4-8-22/h3-13H,1-2H3,(H2,30,31,32,33)
InChIKeyULWANWWSXAIIRV-UHFFFAOYSA-N
MW466.93 g/mol
LogP6.77
Rot. Bonds6

About 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 127033129) has the molecular formula C26H19ClN6O and a molecular weight of 466.93 g/mol. Its IUPAC name is 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID127033129
Molecular FormulaC26H19ClN6O
Molecular Weight466.93 g/mol
Exact Mass466.13
IUPAC Name4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(Cl)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H19ClN6O/c1-16-11-19(15-29)12-17(2)25(16)34-24-13-23(30-21-9-5-20(27)6-10-21)32-26(33-24)31-22-7-3-18(14-28)4-8-22/h3-13H,1-2H3,(H2,30,31,32,33)
InChIKeyULWANWWSXAIIRV-UHFFFAOYSA-N
XLogP6.77
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 127033129) is 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(Cl)cc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is ULWANWWSXAIIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6O/c1-16-11-19(15-29)12-17(2)25(16)34-24-13-23(30-21-9-5-20(27)6-10-21)32-26(33-24)31-22-7-3-18(14-28)4-8-22/h3-13H,1-2H3,(H2,30,31,32,33).
What are the key properties of 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 466.93 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 127033129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).