4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile

C21H16BrN5O — CID 23568745

IUPAC4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILES[C-]#[N+]c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc(C)c2Br)c(C)c1
InChIInChI=1S/C21H16BrN5O/c1-12-9-17(24-4)10-13(2)19(12)28-20-18(22)14(3)25-21(27-20)26-16-7-5-15(11-23)6-8-16/h5-10H,1-3H3,(H,25,26,27)
InChIKeyUFQONYUOSXOIKV-UHFFFAOYSA-N
MW434.30 g/mol
LogP6.12
Rot. Bonds4

About 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 23568745) has the molecular formula C21H16BrN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID23568745
Molecular FormulaC21H16BrN5O
Molecular Weight434.30 g/mol
Exact Mass433.05
IUPAC Name4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILES[C-]#[N+]c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc(C)c2Br)c(C)c1
InChIInChI=1S/C21H16BrN5O/c1-12-9-17(24-4)10-13(2)19(12)28-20-18(22)14(3)25-21(27-20)26-16-7-5-15(11-23)6-8-16/h5-10H,1-3H3,(H,25,26,27)
InChIKeyUFQONYUOSXOIKV-UHFFFAOYSA-N
XLogP6.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.30
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-hydroxy-3-(hydroxymethyl)-5-methylbenzonitrile
CID 155928853
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
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-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
4-[2-(4-cyanoanilino)quinazolin-4-yl]oxy-3-methylbenzonitrile
CID 46831453
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile
CID 24954985
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 23568745) is 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile is [C-]#[N+]c1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc(C)c2Br)c(C)c1.
What is the InChIKey of 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UFQONYUOSXOIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O/c1-12-9-17(24-4)10-13(2)19(12)28-20-18(22)14(3)25-21(27-20)26-16-7-5-15(11-23)6-8-16/h5-10H,1-3H3,(H,25,26,27).
What are the key properties of 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 434.30 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 23568745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).