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

C24H19N5O — CID 112931853

IUPAC4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(Oc3ccccc3)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H19N5O/c1-17-15-23(29-24(26-17)28-20-9-7-18(16-25)8-10-20)27-19-11-13-22(14-12-19)30-21-5-3-2-4-6-21/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyDPLVDRDAHVESQT-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.94
Rot. Bonds6

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

4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112931853) has the molecular formula C24H19N5O and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112931853
Molecular FormulaC24H19N5O
Molecular Weight393.45 g/mol
Exact Mass393.16
IUPAC Name4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(Oc3ccccc3)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H19N5O/c1-17-15-23(29-24(26-17)28-20-9-7-18(16-25)8-10-20)27-19-11-13-22(14-12-19)30-21-5-3-2-4-6-21/h2-15H,1H3,(H2,26,27,28,29)
InChIKeyDPLVDRDAHVESQT-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

4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
2-N-(3-fluorophenyl)-6-methyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931850
6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931859
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112932340
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930861
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
4-[[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932246

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile (CID 112931853) is 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2ccc(Oc3ccccc3)cc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DPLVDRDAHVESQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O/c1-17-15-23(29-24(26-17)28-20-9-7-18(16-25)8-10-20)27-19-11-13-22(14-12-19)30-21-5-3-2-4-6-21/h2-15H,1H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-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 4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112931853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).