4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile

C20H17ClN4O — CID 22170104

IUPAC4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1
InChIInChI=1S/C20H17ClN4O/c1-12-8-13(2)18(14(3)9-12)26-19-17(21)11-23-20(25-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H,23,24,25)
InChIKeyKVBBXKYHZZJUGM-UHFFFAOYSA-N
MW364.84 g/mol
LogP5.46
Rot. Bonds4

About 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile

4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 22170104) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
PubChem CID22170104
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1
InChIInChI=1S/C20H17ClN4O/c1-12-8-13(2)18(14(3)9-12)26-19-17(21)11-23-20(25-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H,23,24,25)
InChIKeyKVBBXKYHZZJUGM-UHFFFAOYSA-N
XLogP5.46
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)
CID 159204414
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[[4-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71459773
4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 23568745
4-[2-(4-cyanoanilino)-5-[(E)-3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-1-enyl]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 162620893
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
N-(4-chlorophenyl)-2-[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]oxyacetamide
CID 118726880
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
4-[2-(4-cyanoanilino)quinazolin-4-yl]oxy-3-methylbenzonitrile
CID 46831453

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 22170104) is 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1.
What is the InChIKey of 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KVBBXKYHZZJUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-12-8-13(2)18(14(3)9-12)26-19-17(21)11-23-20(25-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H,23,24,25).
What are the key properties of 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 364.84 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 22170104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).