4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine

C39H33N9S3 — CID 139076951

IUPAC4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
SMILESCc1c(CSc2nccc(-c3ccccn3)n2)c(C)c(CSc2nccc(-c3ccccn3)n2)c(C)c1CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C39H33N9S3/c1-25-28(22-49-37-43-19-13-34(46-37)31-10-4-7-16-40-31)26(2)30(24-51-39-45-21-15-36(48-39)33-12-6-9-18-42-33)27(3)29(25)23-50-38-44-20-14-35(47-38)32-11-5-8-17-41-32/h4-21H,22-24H2,1-3H3
InChIKeyYHPOYEWPEMDTCY-UHFFFAOYSA-N
MW723.96 g/mol
LogP9.04
Rot. Bonds12

About 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine

4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine (PubChem CID 139076951) has the molecular formula C39H33N9S3 and a molecular weight of 723.96 g/mol. Its IUPAC name is 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
PubChem CID139076951
Molecular FormulaC39H33N9S3
Molecular Weight723.96 g/mol
Exact Mass723.20
IUPAC Name4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
SMILESCc1c(CSc2nccc(-c3ccccn3)n2)c(C)c(CSc2nccc(-c3ccccn3)n2)c(C)c1CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C39H33N9S3/c1-25-28(22-49-37-43-19-13-34(46-37)31-10-4-7-16-40-31)26(2)30(24-51-39-45-21-15-36(48-39)33-12-6-9-18-42-33)27(3)29(25)23-50-38-44-20-14-35(47-38)32-11-5-8-17-41-32/h4-21H,22-24H2,1-3H3
InChIKeyYHPOYEWPEMDTCY-UHFFFAOYSA-N
XLogP9.04
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

4-(3,4-Dimethylphenyl)-2-(4-methylpiperazin-1-yl)-6-pyridin-4-ylpyrimidine
CID 11667627
2-(4-Benzylpiperazin-1-yl)-4-(3,4-dimethylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399519
4-(3,4-Dimethylphenyl)-2-(4-phenylpiperazin-1-yl)-6-pyridin-4-ylpyrimidine
CID 44399569
B3PyMPM
CID 58556437
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-methylpyrimidine
CID 67967165
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-phenylpyrimidine
CID 89441393
2-Phenyl-4,6-bis(3,5-dipyridylphenyl)pyrimidine
CID 101791711
4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-(pyridin-3-yl)pyrimidine
CID 102345540
CID 58731988
CID 58731988
4-[1-(2-Fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine
CID 66829729
4-[2-(2-Fluoro-3-pyridinyl)-2-(2-pyridin-3-ylphenyl)ethyl]-2-methylsulfanylpyrimidine
CID 66829730
4,6-Bis(3,5-dipyridin-4-ylphenyl)-2-fluoropyrimidine
CID 118521281

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine (CID 139076951) is 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine is Cc1c(CSc2nccc(-c3ccccn3)n2)c(C)c(CSc2nccc(-c3ccccn3)n2)c(C)c1CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
The InChIKey is YHPOYEWPEMDTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N9S3/c1-25-28(22-49-37-43-19-13-34(46-37)31-10-4-7-16-40-31)26(2)30(24-51-39-45-21-15-36(48-39)33-12-6-9-18-42-33)27(3)29(25)23-50-38-44-20-14-35(47-38)32-11-5-8-17-41-32/h4-21H,22-24H2,1-3H3.
What are the key properties of 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine has a molecular weight of 723.96 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-2-[[2,4,6-trimethyl-3,5-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 139076951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).