4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine

C40H36N4S4 — CID 139095955

IUPAC4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
SMILESCSc1ccc(C(=Cc2ccncn2)c2ccc(SC)cc2)cc1.CSc1ccc(C(=Cc2ccncn2)c2ccc(SC)cc2)cc1
InChIInChI=1S/2C20H18N2S2/c2*1-23-18-7-3-15(4-8-18)20(13-17-11-12-21-14-22-17)16-5-9-19(24-2)10-6-16/h2*3-14H,1-2H3
InChIKeyLSIGPEBITDUCRV-UHFFFAOYSA-N
MW701.02 g/mol
LogP11.02
Rot. Bonds10

About 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine

4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine (PubChem CID 139095955) has the molecular formula C40H36N4S4 and a molecular weight of 701.02 g/mol. Its IUPAC name is 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine.

Molecular Properties

Compound Name4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
PubChem CID139095955
Molecular FormulaC40H36N4S4
Molecular Weight701.02 g/mol
Exact Mass700.18
IUPAC Name4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
SMILESCSc1ccc(C(=Cc2ccncn2)c2ccc(SC)cc2)cc1.CSc1ccc(C(=Cc2ccncn2)c2ccc(SC)cc2)cc1
InChIInChI=1S/2C20H18N2S2/c2*1-23-18-7-3-15(4-8-18)20(13-17-11-12-21-14-22-17)16-5-9-19(24-2)10-6-16/h2*3-14H,1-2H3
InChIKeyLSIGPEBITDUCRV-UHFFFAOYSA-N
XLogP11.02
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.02
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-fluorophenyl)-N-methyl-5-(4-(methylsulfonyl)phenyl)-N-phenylpyrimidin-2-amine
CID 45273803
4,6-Bis(3'-((2''-(dimethylamino)ethyl)thio)phenyl)pyrimidine
CID 148143
4,6-Bis(4'-((2''-(dimethylamino)ethyl)thio)phenyl)pyrimidine
CID 147210
4,6-Bis(4'-((2''-(dimethylamino)ethyl)thio)phenyl)-5-methylpyrimidine
CID 452521
4-Ethyl-5-((6-methylpyridin-3-yl)ethynyl)-6-(4-(methylsulfonyl)phenyl)pyrimidine
CID 58072754
5-(4-Fluorophenyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
CID 10873486
5-(4-Fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
CID 10873777
5-(4-Fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
CID 10906491
4-(4-Fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-2-(pyridin-2-ylmethyl)pyrimidine
CID 45271129
4-[(4-Methylsulfanylphenyl)methyl]pyrimidine
CID 46907061
2,4-Bis(3'((2''-(dimethylamino)ethyl)thio)phenyl)pyrimidine
CID 148145
2-[4-[6-[4-[2-(diethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-diethylethanamine
CID 10907166

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
The IUPAC name of 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine (CID 139095955) is 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine.
What is the SMILES notation for 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
The canonical SMILES for 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine is CSc1ccc(C(=Cc2ccncn2)c2ccc(SC)cc2)cc1.CSc1ccc(C(=Cc2ccncn2)c2ccc(SC)cc2)cc1.
What is the InChIKey of 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
The InChIKey is LSIGPEBITDUCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N2S2/c2*1-23-18-7-3-15(4-8-18)20(13-17-11-12-21-14-22-17)16-5-9-19(24-2)10-6-16/h2*3-14H,1-2H3.
What are the key properties of 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine has a molecular weight of 701.02 g/mol, XLogP of 11.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine is sourced from PubChem (CID 139095955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).