3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C23H22ClN3O2S — CID 169251914

IUPAC3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(SC)n3)cc2)cc1C#N
InChIInChI=1S/C23H22ClN3O2S/c1-23(2,17-11-15(13-25)21(28-3)20(24)12-17)16-5-7-19(8-6-16)29-14-18-9-10-26-22(27-18)30-4/h5-12H,14H2,1-4H3
InChIKeyXCVQAUPRMUCDEX-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.64
Rot. Bonds7

About 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 169251914) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID169251914
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(SC)n3)cc2)cc1C#N
InChIInChI=1S/C23H22ClN3O2S/c1-23(2,17-11-15(13-25)21(28-3)20(24)12-17)16-5-7-19(8-6-16)29-14-18-9-10-26-22(27-18)30-4/h5-12H,14H2,1-4H3
InChIKeyXCVQAUPRMUCDEX-UHFFFAOYSA-N
XLogP5.64
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 169251914) is 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(SC)n3)cc2)cc1C#N.
What is the InChIKey of 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is XCVQAUPRMUCDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-23(2,17-11-15(13-25)21(28-3)20(24)12-17)16-5-7-19(8-6-16)29-14-18-9-10-26-22(27-18)30-4/h5-12H,14H2,1-4H3.
What are the key properties of 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 439.97 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 169251914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).