[[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium

C24H25ClN5O2S+ — CID 169251870

IUPAC[[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
SMILESC=Cc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N[N+](C)(O)S)n3)cc2)cc1C#N
InChIInChI=1S/C24H25ClN5O2S/c1-5-21-16(14-26)12-18(13-22(21)25)24(2,3)17-6-8-20(9-7-17)32-15-19-10-11-27-23(28-19)29-30(4,31)33/h5-13,31,33H,1,15H2,2-4H3,(H,27,28,29)/q+1
InChIKeyNXEGTNZVOLVZGS-UHFFFAOYSA-N
MW483.02 g/mol
LogP5.56
Rot. Bonds8

About [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium

[[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (PubChem CID 169251870) has the molecular formula C24H25ClN5O2S+ and a molecular weight of 483.02 g/mol. Its IUPAC name is [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.

Molecular Properties

Compound Name[[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
PubChem CID169251870
Molecular FormulaC24H25ClN5O2S+
Molecular Weight483.02 g/mol
Exact Mass482.14
IUPAC Name[[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
SMILESC=Cc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N[N+](C)(O)S)n3)cc2)cc1C#N
InChIInChI=1S/C24H25ClN5O2S/c1-5-21-16(14-26)12-18(13-22(21)25)24(2,3)17-6-8-20(9-7-17)32-15-19-10-11-27-23(28-19)29-30(4,31)33/h5-13,31,33H,1,15H2,2-4H3,(H,27,28,29)/q+1
InChIKeyNXEGTNZVOLVZGS-UHFFFAOYSA-N
XLogP5.56
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
2-(6-azaspiro[2.5]octan-6-yl)-3-chloro-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 169251948
3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 169251914
2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
CID 162689872
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
N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 158654846
3-fluoro-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-morpholin-4-ylbenzonitrile
CID 166091087
3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
CID 155702096
2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
CID 172853975
3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
CID 159547442

Frequently Asked Questions

What is the IUPAC name of [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The IUPAC name of [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (CID 169251870) is [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.
What is the SMILES notation for [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The canonical SMILES for [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is C=Cc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N[N+](C)(O)S)n3)cc2)cc1C#N.
What is the InChIKey of [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The InChIKey is NXEGTNZVOLVZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN5O2S/c1-5-21-16(14-26)12-18(13-22(21)25)24(2,3)17-6-8-20(9-7-17)32-15-19-10-11-27-23(28-19)29-30(4,31)33/h5-13,31,33H,1,15H2,2-4H3,(H,27,28,29)/q+1.
What are the key properties of [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
[[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium has a molecular weight of 483.02 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is sourced from PubChem (CID 169251870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).