4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C24H17N5O2 — CID 159694045

IUPAC4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccoc1
InChIInChI=1S/C24H17N5O2/c1-15-9-18(12-26)10-16(2)22(15)31-23-21(19-7-8-30-14-19)13-27-24(29-23)28-20-5-3-17(11-25)4-6-20/h3-10,13-14H,1-2H3,(H,27,28,29)
InChIKeyMWTWCXFFMUSVFS-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.63
Rot. Bonds5

About 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 159694045) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID159694045
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccoc1
InChIInChI=1S/C24H17N5O2/c1-15-9-18(12-26)10-16(2)22(15)31-23-21(19-7-8-30-14-19)13-27-24(29-23)28-20-5-3-17(11-25)4-6-20/h3-10,13-14H,1-2H3,(H,27,28,29)
InChIKeyMWTWCXFFMUSVFS-UHFFFAOYSA-N
XLogP5.63
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 159694045) is 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccoc1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is MWTWCXFFMUSVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2/c1-15-9-18(12-26)10-16(2)22(15)31-23-21(19-7-8-30-14-19)13-27-24(29-23)28-20-5-3-17(11-25)4-6-20/h3-10,13-14H,1-2H3,(H,27,28,29).
What are the key properties of 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 407.43 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 159694045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).