4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C24H17N5OS — CID 158277445

IUPAC4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccsc1
InChIInChI=1S/C24H17N5OS/c1-15-9-18(12-26)10-16(2)22(15)30-23-21(19-7-8-31-14-19)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)
InChIKeyGJTZZQVVPAYIPI-UHFFFAOYSA-N
MW423.50 g/mol
LogP6.10
Rot. Bonds5

About 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 158277445) has the molecular formula C24H17N5OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID158277445
Molecular FormulaC24H17N5OS
Molecular Weight423.50 g/mol
Exact Mass423.12
IUPAC Name4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccsc1
InChIInChI=1S/C24H17N5OS/c1-15-9-18(12-26)10-16(2)22(15)30-23-21(19-7-8-31-14-19)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)
InChIKeyGJTZZQVVPAYIPI-UHFFFAOYSA-N
XLogP6.10
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
CID 145865307
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
4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 486390
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
4-(2-(4-Cyanophenylamino)thieno[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile
CID 24954621
4-[5-Bromo-2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 24958410
4-[[4-(4-Ethynyl-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 44311777
3,5-Dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-benzonitrile
CID 52946428

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 158277445) is 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1-c1ccsc1.
What is the InChIKey of 4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is GJTZZQVVPAYIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS/c1-15-9-18(12-26)10-16(2)22(15)30-23-21(19-7-8-31-14-19)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-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 423.50 g/mol, XLogP of 6.10, 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-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 158277445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).