3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile

C24H24Cl2N4O2S — CID 146520872

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile
SMILESCSNc1nccc(OCc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1
InChIInChI=1S/C24H24Cl2N4O2S/c1-24(2,19-12-17(14-27)22(20(26)13-19)31-11-9-25)18-6-4-16(5-7-18)15-32-21-8-10-28-23(29-21)30-33-3/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,29,30)
InChIKeyQGRDMJOWQJNBTJ-UHFFFAOYSA-N
MW503.46 g/mol
LogP6.21
Rot. Bonds10

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile (PubChem CID 146520872) has the molecular formula C24H24Cl2N4O2S and a molecular weight of 503.46 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile
PubChem CID146520872
Molecular FormulaC24H24Cl2N4O2S
Molecular Weight503.46 g/mol
Exact Mass502.10
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile
SMILESCSNc1nccc(OCc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1
InChIInChI=1S/C24H24Cl2N4O2S/c1-24(2,19-12-17(14-27)22(20(26)13-19)31-11-9-25)18-6-4-16(5-7-18)15-32-21-8-10-28-23(29-21)30-33-3/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,29,30)
InChIKeyQGRDMJOWQJNBTJ-UHFFFAOYSA-N
XLogP6.21
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile
CID 155702162
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(methylsulfanylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propan-2-yl]benzonitrile
CID 166091024
3-chloro-2-(2-hydroxybutoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 166090921
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide
CID 155145108
N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 170396815
N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide
CID 155154794
5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 166044804
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(ethylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 158781128
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(1-methylsulfonylethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 146536050
5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 163662964
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane
CID 155702085
3-chloro-2-(2-chloroethoxy)-5-[2-[2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 166044812

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile (CID 146520872) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile is CSNc1nccc(OCc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile?
The InChIKey is QGRDMJOWQJNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2S/c1-24(2,19-12-17(14-27)22(20(26)13-19)31-11-9-25)18-6-4-16(5-7-18)15-32-21-8-10-28-23(29-21)30-33-3/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,29,30).
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile has a molecular weight of 503.46 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]oxymethyl]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146520872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).