3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile

C27H25N5O — CID 127032523

IUPAC3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile
SMILESCc1ccc(Nc2nc(Nc3cccc(C)c3)cc(Oc3c(C)cc(C#N)cc3C)n2)cc1
InChIInChI=1S/C27H25N5O/c1-17-8-10-22(11-9-17)30-27-31-24(29-23-7-5-6-18(2)12-23)15-25(32-27)33-26-19(3)13-21(16-28)14-20(26)4/h5-15H,1-4H3,(H2,29,30,31,32)
InChIKeyHRUSTHYNJXIIJT-UHFFFAOYSA-N
MW435.53 g/mol
LogP6.86
Rot. Bonds6

About 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 127032523) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID127032523
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile
SMILESCc1ccc(Nc2nc(Nc3cccc(C)c3)cc(Oc3c(C)cc(C#N)cc3C)n2)cc1
InChIInChI=1S/C27H25N5O/c1-17-8-10-22(11-9-17)30-27-31-24(29-23-7-5-6-18(2)12-23)15-25(32-27)33-26-19(3)13-21(16-28)14-20(26)4/h5-15H,1-4H3,(H2,29,30,31,32)
InChIKeyHRUSTHYNJXIIJT-UHFFFAOYSA-N
XLogP6.86
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Etravirine
CID 193962
Etravirine impurity 5
CID 486382
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
4-[[5-Amino-6-(4-cyanoanilino)-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 44555381
4-[[3-Amino-6-(4-ethynyl-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486730
4-[[3-amino-6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 46191050
4-((2-(Benzylamino)-6-methylpyrimidin-4-yl)oxy)benzonitrile
CID 1927680
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile (CID 127032523) is 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile is Cc1ccc(Nc2nc(Nc3cccc(C)c3)cc(Oc3c(C)cc(C#N)cc3C)n2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is HRUSTHYNJXIIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-17-8-10-22(11-9-17)30-27-31-24(29-23-7-5-6-18(2)12-23)15-25(32-27)33-26-19(3)13-21(16-28)14-20(26)4/h5-15H,1-4H3,(H2,29,30,31,32).
What are the key properties of 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 435.53 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[6-(3-methylanilino)-2-(4-methylanilino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 127032523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).