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

C23H19N5O — CID 58719799

IUPAC4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccco2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5O/c1-15-12-18(20-4-3-11-29-20)13-16(2)22(15)27-21-9-10-25-23(28-21)26-19-7-5-17(14-24)6-8-19/h3-13H,1-2H3,(H2,25,26,27,28)
InChIKeyGUEBVJORTBLOKW-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.71
Rot. Bonds5

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

4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 58719799) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID58719799
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccco2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5O/c1-15-12-18(20-4-3-11-29-20)13-16(2)22(15)27-21-9-10-25-23(28-21)26-19-7-5-17(14-24)6-8-19/h3-13H,1-2H3,(H2,25,26,27,28)
InChIKeyGUEBVJORTBLOKW-UHFFFAOYSA-N
XLogP5.71
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 58719799) is 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccco2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GUEBVJORTBLOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c1-15-12-18(20-4-3-11-29-20)13-16(2)22(15)27-21-9-10-25-23(28-21)26-19-7-5-17(14-24)6-8-19/h3-13H,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 58719799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).