5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

C24H17F3N4OS — CID 10276698

IUPAC5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCCOc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C24H17F3N4OS/c1-2-32-22-18(14-28)20(15-8-10-16(11-9-15)24(25,26)27)21(33-22)19-12-13-29-23(31-19)30-17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H,29,30,31)
InChIKeyIITXGNOWNXLCHA-UHFFFAOYSA-N
MW466.49 g/mol
LogP6.90
Rot. Bonds6

About 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile

5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (PubChem CID 10276698) has the molecular formula C24H17F3N4OS and a molecular weight of 466.49 g/mol. Its IUPAC name is 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
PubChem CID10276698
Molecular FormulaC24H17F3N4OS
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
SMILESCCOc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C24H17F3N4OS/c1-2-32-22-18(14-28)20(15-8-10-16(11-9-15)24(25,26)27)21(33-22)19-12-13-29-23(31-19)30-17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H,29,30,31)
InChIKeyIITXGNOWNXLCHA-UHFFFAOYSA-N
XLogP6.90
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The IUPAC name of 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile (CID 10276698) is 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is CCOc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
The InChIKey is IITXGNOWNXLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4OS/c1-2-32-22-18(14-28)20(15-8-10-16(11-9-15)24(25,26)27)21(33-22)19-12-13-29-23(31-19)30-17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H,29,30,31).
What are the key properties of 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile?
5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile has a molecular weight of 466.49 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile is sourced from PubChem (CID 10276698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).