4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

C21H16F3IN4OS — CID 130337037

IUPAC4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCN(C)c1cccc(COc2nc(I)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3IN4OS/c1-29(2)15-5-3-4-13(8-15)12-30-19-18(11-27-20(25)28-19)31-16-7-6-14(10-26)17(9-16)21(22,23)24/h3-9,11H,12H2,1-2H3
InChIKeyJKUBTICTTRQKKL-UHFFFAOYSA-N
MW556.35 g/mol
LogP5.77
Rot. Bonds6

About 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 130337037) has the molecular formula C21H16F3IN4OS and a molecular weight of 556.35 g/mol. Its IUPAC name is 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID130337037
Molecular FormulaC21H16F3IN4OS
Molecular Weight556.35 g/mol
Exact Mass556.00
IUPAC Name4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCN(C)c1cccc(COc2nc(I)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3IN4OS/c1-29(2)15-5-3-4-13(8-15)12-30-19-18(11-27-20(25)28-19)31-16-7-6-14(10-26)17(9-16)21(22,23)24/h3-9,11H,12H2,1-2H3
InChIKeyJKUBTICTTRQKKL-UHFFFAOYSA-N
XLogP5.77
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.35
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (CID 130337037) is 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is CN(C)c1cccc(COc2nc(I)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is JKUBTICTTRQKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3IN4OS/c1-29(2)15-5-3-4-13(8-15)12-30-19-18(11-27-20(25)28-19)31-16-7-6-14(10-26)17(9-16)21(22,23)24/h3-9,11H,12H2,1-2H3.
What are the key properties of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 556.35 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 130337037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).