2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile

C25H20ClN5O — CID 59764481

IUPAC2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cc(-c2ccccc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1
InChIInChI=1S/C25H20ClN5O/c1-16-12-22(23(32-2)13-19(16)17-8-4-3-5-9-17)30-25-28-15-20(26)24(31-25)29-21-11-7-6-10-18(21)14-27/h3-13,15H,1-2H3,(H2,28,29,30,31)
InChIKeyJIDCQTZXVDJAMT-UHFFFAOYSA-N
MW441.92 g/mol
LogP6.47
Rot. Bonds6

About 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile

2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 59764481) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID59764481
Molecular FormulaC25H20ClN5O
Molecular Weight441.92 g/mol
Exact Mass441.14
IUPAC Name2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cc(-c2ccccc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1
InChIInChI=1S/C25H20ClN5O/c1-16-12-22(23(32-2)13-19(16)17-8-4-3-5-9-17)30-25-28-15-20(26)24(31-25)29-21-11-7-6-10-18(21)14-27/h3-13,15H,1-2H3,(H2,28,29,30,31)
InChIKeyJIDCQTZXVDJAMT-UHFFFAOYSA-N
XLogP6.47
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 59764481) is 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile is COc1cc(-c2ccccc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JIDCQTZXVDJAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-16-12-22(23(32-2)13-19(16)17-8-4-3-5-9-17)30-25-28-15-20(26)24(31-25)29-21-11-7-6-10-18(21)14-27/h3-13,15H,1-2H3,(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 441.92 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 59764481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).