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

C24H17N5O2 — CID 160618894

IUPAC4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccco1
InChIInChI=1S/C24H17N5O2/c1-15-10-18(13-26)11-16(2)22(15)31-23-20(21-4-3-9-30-21)14-27-24(29-23)28-19-7-5-17(12-25)6-8-19/h3-11,14H,1-2H3,(H,27,28,29)
InChIKeyRGLJNEYPOYCIEV-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.63
Rot. Bonds5

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

4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 160618894) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID160618894
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccco1
InChIInChI=1S/C24H17N5O2/c1-15-10-18(13-26)11-16(2)22(15)31-23-20(21-4-3-9-30-21)14-27-24(29-23)28-19-7-5-17(12-25)6-8-19/h3-11,14H,1-2H3,(H,27,28,29)
InChIKeyRGLJNEYPOYCIEV-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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Related Compounds

4-[[4-[4-(Furan-2-yl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 58719799
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147436040
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 152849159
(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethyl-phenoxy)pyrimidin-5-yl]prop-2-enamide
CID 155667613
4-[2-(4-Cyanoanilino)-5-(furan-3-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 159694045
4-[2-(4-Cyanoanilino)-5-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 161209244
ethyl (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethyl-phenoxy)pyrimidin-5-yl]prop-2-enoate
CID 164617583
4-[[4-[4-Chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 71740321
4-[[4-(2-Benzoyl-5-methoxy-phenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 71740323
6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-propylpyridine-3-carboxamide
CID 118715334
6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide
CID 118715341
6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-(2-cyanoethyl)pyridine-3-carboxamide
CID 118715342

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 160618894) is 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccco1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is RGLJNEYPOYCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2/c1-15-10-18(13-26)11-16(2)22(15)31-23-20(21-4-3-9-30-21)14-27-24(29-23)28-19-7-5-17(12-25)6-8-19/h3-11,14H,1-2H3,(H,27,28,29).
What are the key properties of 4-[2-(4-cyanoanilino)-5-(furan-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-(furan-2-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-2-yl)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 160618894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).