4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C26H23N5O — CID 126624546

IUPAC4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc1
InChIInChI=1S/C26H23N5O/c1-17-14-21(20-6-10-23(32-3)11-7-20)15-18(2)25(17)30-24-12-13-28-26(31-24)29-22-8-4-19(16-27)5-9-22/h4-15H,1-3H3,(H2,28,29,30,31)
InChIKeyLBBBEFUIIOQXAR-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.13
Rot. Bonds6

About 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 126624546) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID126624546
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc1
InChIInChI=1S/C26H23N5O/c1-17-14-21(20-6-10-23(32-3)11-7-20)15-18(2)25(17)30-24-12-13-28-26(31-24)29-22-8-4-19(16-27)5-9-22/h4-15H,1-3H3,(H2,28,29,30,31)
InChIKeyLBBBEFUIIOQXAR-UHFFFAOYSA-N
XLogP6.13
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 126624546) is 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is COc1ccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc1.
What is the InChIKey of 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LBBBEFUIIOQXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-17-14-21(20-6-10-23(32-3)11-7-20)15-18(2)25(17)30-24-12-13-28-26(31-24)29-22-8-4-19(16-27)5-9-22/h4-15H,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 421.50 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-methoxyphenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 126624546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).