3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile

C24H19N5O — CID 112879076

IUPAC3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2cccc(C#N)c2)cc(Nc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C24H19N5O/c1-17-26-23(28-19-9-7-8-18(14-19)16-25)15-24(27-17)29-21-12-5-6-13-22(21)30-20-10-3-2-4-11-20/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyHOZQFOAOKPOHFI-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.94
Rot. Bonds6

About 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile

3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112879076) has the molecular formula C24H19N5O and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112879076
Molecular FormulaC24H19N5O
Molecular Weight393.45 g/mol
Exact Mass393.16
IUPAC Name3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2cccc(C#N)c2)cc(Nc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C24H19N5O/c1-17-26-23(28-19-9-7-8-18(14-19)16-25)15-24(27-17)29-21-12-5-6-13-22(21)30-20-10-3-2-4-11-20/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyHOZQFOAOKPOHFI-UHFFFAOYSA-N
XLogP5.94
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112868003
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
6-N-(3-methoxyphenyl)-2-methyl-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112878334
6-methyl-4-N-(2-phenoxyphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112926974
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
2-methyl-6-N-(3-methylbutyl)-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112876216
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
6-N-(3-fluorophenyl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878300

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112879076) is 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2cccc(C#N)c2)cc(Nc2ccccc2Oc2ccccc2)n1.
What is the InChIKey of 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HOZQFOAOKPOHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O/c1-17-26-23(28-19-9-7-8-18(14-19)16-25)15-24(27-17)29-21-12-5-6-13-22(21)30-20-10-3-2-4-11-20/h2-15H,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile?
3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 393.45 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112879076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).